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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare108
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.31400996 Isotope 1
1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.542324 0.000000 1.000000 0.000000
IC 1.542324 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 327673.72 MHz ( 10.930019 cm-1)
@ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.42 seconds
Total CPU time used in HERMIT: 2.72 seconds
Total wall time used in HERMIT: 0.70 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
-2.492609 -0.579178 -0.165884 -0.066328
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.87 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -7.93635249978 7.32D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.951637
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97076810666 1.45D-01 -3.44D-02 2 0 0 0
Virial theorem: -V/T = 1.977020
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97340705089 2.56D-02 -2.64D-03 2 0 0 0
Virial theorem: -V/T = 1.980952
@ MULPOP Li 0.25; H -0.25;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97355525723 4.84D-03 -1.48D-04 2 0 0 0
Virial theorem: -V/T = 1.981341
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 5 -7.97356496500 1.14D-03 -9.71D-06 2 0 0 0
Virial theorem: -V/T = 1.981338
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 6 -7.97356569712 2.50D-04 -7.32D-07 2 0 0 0
Virial theorem: -V/T = 1.981352
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 7 -7.97356573542 3.53D-05 -3.83D-08 2 0 0 0
Virial theorem: -V/T = 1.981359
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 8 -7.97356573599 2.76D-06 -5.72D-10 2 0 0 0
Virial theorem: -V/T = 1.981360
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 9 -7.97356573599 3.60D-07 -2.41D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.973565735991 3.60D-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 -2.42405166 -0.31525321 -0.00098790 0.05173145 0.05813163
0.14626912 0.16970089 0.17984333 0.20903595 0.35202626
0.39013172 0.42821814 0.46083253 0.51031937 0.51909726
0.67694776 0.79387894 0.84036970 0.97102735 0.99970785
1.16470211 1.23415680
2 B1 0.03072896 0.10294300 0.17675514 0.28431472 0.45869450
0.49165923 0.49192761 0.66240899 0.99331385 1.06323486
1.24934342 1.27714526 1.35404306 1.46734654 1.52980442
1.97723824 2.46603625 3.31777058 4.35786338 5.05503366
3 B2 0.03072896 0.10294300 0.17675514 0.28431472 0.45869450
0.49165923 0.49192761 0.66240899 0.99331385 1.06323486
1.24934342 1.27714526 1.35404306 1.46734654 1.52980442
1.97723824 2.46603625 3.31777058 4.35786338 5.05503366
4 A2 0.16970089 0.46083253 0.51031937 0.99970785 1.23415680
1.24762846 1.35838799 1.98181100 2.77511636 6.35549430
8.68451333
E(LUMO) : -0.00098790 au (symmetry 1)
- E(HOMO) : -0.31525321 au (symmetry 1)
------------------------------------------
gap : 0.31426530 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.377 0.429
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.973565735991
@ Nuclear repulsion: 1.200000000000
@ Electronic energy: -9.173565735991
@ Final gradient norm: 0.000000360168
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0017 -0.0117 0.0035 0.0582 -0.0137 0.0527 -0.0000
2 Li :s 0.0106 0.2181 0.0771 0.0380 0.0790 0.1167 -0.0000
3 Li :s 0.0040 0.0965 10.1923 25.3098 -27.3353 30.7680 -0.0000
4 Li :s -0.0138 0.3814 -17.4983 -47.1195 45.6168 -54.0682 0.0000
5 Li :s 0.0006 0.0163 2.5193 5.1698 -4.3075 3.8453 -0.0000
6 Li :pz -0.0216 0.0899 -0.0370 0.0073 -0.0327 0.0155 -0.0000
7 Li :pz -0.0082 0.1728 0.2831 -1.2618 -1.9098 -1.1624 0.0000
8 Li :pz -0.0004 0.0581 0.0775 -0.8755 -1.8323 -0.9713 0.0000
9 Li :pz -0.0000 0.0035 -0.5370 1.0402 1.3034 0.5771 -0.0000
10 Li :dxx -0.0002 -0.0038 -0.0326 -0.0146 0.0761 -0.1933 -0.4071
11 Li :dyy -0.0002 -0.0038 -0.0326 -0.0146 0.0761 -0.1933 0.4071
12 Li :dzz -0.0080 0.0182 0.0515 -0.2921 -0.2486 0.0416 0.0000
13 Li :dxx -0.0022 -0.0220 0.1213 0.2365 -0.1690 1.1042 1.8267
14 Li :dyy -0.0022 -0.0220 0.1213 0.2365 -0.1690 1.1042 -1.8267
15 Li :dzz 0.0009 -0.0176 -0.0500 0.7194 0.1933 -0.9125 0.0000
16 Li :dxx 0.0020 -0.0352 1.8875 5.2268 -4.9571 5.8191 -0.9075
17 Li :dyy 0.0020 -0.0352 1.8875 5.2268 -4.9571 5.8191 0.9075
18 Li :dzz 0.0011 -0.0258 2.0063 4.9024 -5.2278 7.1299 -0.0000
19 Li :fxxz 0.0002 -0.0019 -0.0151 0.0549 0.0735 0.0687 -0.0137
20 Li :fyyz 0.0002 -0.0019 -0.0151 0.0549 0.0735 0.0687 0.0137
21 Li :fzzz -0.0033 0.0064 0.0060 -0.0215 -0.0389 -0.0340 0.0000
22 Li :fxxz 0.0006 -0.0070 -0.0394 0.1416 0.2124 0.2185 0.0415
23 Li :fyyz 0.0006 -0.0070 -0.0394 0.1416 0.2124 0.2185 -0.0415
24 Li :fzzz -0.0000 -0.0047 -0.0252 0.0971 0.1428 0.1854 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 0.0016 0.0149 -0.0607 -0.1390
26 Li :g500 0.0006 0.0008 -0.0149 0.0033 0.0297 -0.1214 0.0000
27 Li :g500 -0.0000 0.0018 0.0031 -0.0496 -0.0210 0.0157 -0.1393
28 Li :g500 0.0003 0.0004 -0.0074 0.0016 0.0149 -0.0607 0.1390
29 Li :g500 -0.0000 0.0018 0.0031 -0.0496 -0.0210 0.0157 0.1393
30 Li :g500 -0.0010 0.0032 0.0155 -0.0680 -0.0614 0.0574 0.0000
31 H :s 0.0197 0.8137 -0.1207 -0.0731 -0.1073 0.1548 0.0000
32 H :s -0.0021 -0.0321 0.0122 -0.0361 -0.0472 -0.0900 0.0000
33 H :s 0.0327 -0.1873 -0.2681 1.0610 1.5413 1.5107 -0.0000
34 H :s -0.0017 0.0080 -0.2416 0.6908 1.0782 -1.0605 0.0000
35 H :pz 0.0005 0.0031 0.0049 -0.0117 -0.0205 0.0344 -0.0000
36 H :pz -0.0046 -0.0208 -0.0186 0.0475 0.0820 -0.1314 0.0000
37 H :pz -0.0129 0.0088 0.0990 -0.3484 -0.5193 -0.3602 0.0000
41 H :dxx -0.0002 0.0021 0.0006 -0.0081 -0.0085 -0.0266 0.0005
42 H :dyy -0.0002 0.0021 0.0006 -0.0081 -0.0085 -0.0266 -0.0005
43 H :dzz 0.0011 0.0049 -0.0029 0.0088 0.0123 0.0090 -0.0000
44 H :fxxz 0.0004 0.0018 0.0016 -0.0040 -0.0071 0.0126 -0.0001
45 H :fyyz 0.0004 0.0018 0.0016 -0.0040 -0.0071 0.0126 0.0001
46 H :fzzz 0.0002 0.0013 0.0019 -0.0049 -0.0082 0.0120 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0643 -0.0597 -0.1735 0.1014 0.0128
2 Li :s -0.2901 -0.0668 -0.2209 0.3522 0.2294
3 Li :s -59.7284 10.6126 -35.3030 -52.2878 -40.7257
4 Li :s 101.4247 -6.5294 57.9260 91.9758 69.1446
5 Li :s -6.6490 0.0342 -2.6121 -4.6342 -3.2718
6 Li :pz 0.0354 -0.1046 -0.1104 0.0072 0.0104
7 Li :pz -0.8847 4.9175 4.7532 -2.9177 -1.1458
8 Li :pz -0.4776 4.8901 -1.6554 1.3818 -0.9300
9 Li :pz 0.2034 -1.2902 0.0018 -0.1811 0.2510
10 Li :dxx -0.0235 -0.1499 -0.0246 0.0956 -0.5223
11 Li :dyy -0.0235 -0.1499 -0.0246 0.0956 -0.5223
12 Li :dzz 0.0555 0.7919 1.3179 -1.4644 0.4700
13 Li :dxx 0.1869 0.1957 -0.8530 -0.1682 2.5330
14 Li :dyy 0.1869 0.1957 -0.8530 -0.1682 2.5330
15 Li :dzz -0.9898 -1.3892 -1.7472 4.4524 -2.9154
16 Li :dxx -11.9530 0.6077 -7.2612 -11.1155 -9.1008
17 Li :dyy -11.9530 0.6077 -7.2612 -11.1155 -9.1008
18 Li :dzz -11.2621 2.5375 -9.2747 -11.1007 -7.9834
19 Li :fxxz 0.0508 -0.1732 -0.3543 0.1704 0.0433
20 Li :fyyz 0.0508 -0.1732 -0.3543 0.1704 0.0433
21 Li :fzzz -0.0365 0.0656 0.2526 -0.1393 -0.0333
22 Li :fxxz 0.1790 -0.5230 -1.0077 0.4829 0.1793
23 Li :fyyz 0.1790 -0.5230 -1.0077 0.4829 0.1793
24 Li :fzzz 0.1371 -0.2717 -0.9725 0.3994 0.2029
25 Li :g500 -0.0283 -0.0428 -0.0050 0.0281 -0.1913
26 Li :g500 -0.0565 -0.0857 -0.0099 0.0562 -0.3826
27 Li :g500 0.0164 0.0953 0.1605 -0.3481 0.0132
28 Li :g500 -0.0283 -0.0428 -0.0050 0.0281 -0.1913
29 Li :g500 0.0164 0.0953 0.1605 -0.3481 0.0132
30 Li :g500 0.0262 0.1984 0.2775 -0.4405 0.1920
31 H :s 0.0194 -0.3546 0.2413 0.1885 -0.2098
32 H :s -0.0491 0.1183 0.3317 -0.1366 -0.0470
33 H :s 1.2031 -3.3798 -8.2017 4.1847 0.9613
34 H :s -0.3263 -7.0351 11.6732 -5.7338 0.7139
35 H :pz 0.0101 0.1192 -0.2073 0.0712 0.0045
36 H :pz -0.0328 -0.4491 0.7757 -0.2578 -0.0346
37 H :pz -0.3173 1.4141 1.7356 -0.9372 -0.3429
41 H :dxx -0.0117 0.0091 0.1049 -0.0334 -0.0142
42 H :dyy -0.0117 0.0091 0.1049 -0.0334 -0.0142
43 H :dzz 0.0050 -0.0464 0.0038 -0.0111 0.0175
44 H :fxxz 0.0037 0.0423 -0.0799 0.0302 0.0008
45 H :fyyz 0.0037 0.0423 -0.0799 0.0302 0.0008
46 H :fzzz 0.0032 0.0458 -0.0762 0.0266 0.0016
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0181 -0.0683 -0.0244 -0.1013 0.0171 0.0348 0.0000
2 Li :px 0.1769 0.2933 -0.0233 -1.6501 0.1176 0.2096 -0.0000
3 Li :px -0.4930 -2.1347 -0.2920 2.8178 -0.1331 0.0303 -0.0000
4 Li :px 1.2414 1.3197 0.1145 -0.9711 0.0385 -0.0152 0.0000
5 Li :dxz -0.0852 0.1047 -0.8075 -0.0800 -1.5456 -1.0252 0.0000
6 Li :dxz 0.3722 -0.4593 3.6408 0.4893 7.0887 4.9556 -0.0000
7 Li :dxz -0.1838 0.3241 -1.7688 -0.0665 -1.5481 -0.9557 -0.0000
8 Li :fxxx -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 0.0821
9 Li :fxyy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 -0.2462
10 Li :fxzz -0.0114 -0.0301 -0.0248 0.0956 0.1136 -0.1875 -0.0000
11 Li :fxxx 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 -0.2631
12 Li :fxyy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 0.7893
13 Li :fxzz 0.0277 0.0591 0.0890 -0.2404 -0.5298 0.7480 0.0000
14 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 0.0067
15 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 -0.0200
16 Li :g500 -0.0291 0.0345 -0.2726 -0.0319 -0.5536 -0.3363 -0.0000
17 H :px -0.0055 -0.0051 -0.0431 0.0268 0.1105 -0.2706 -0.0000
18 H :px 0.0229 0.0132 0.1507 -0.1095 -0.4065 1.0386 0.0000
19 H :px -0.0010 -0.0066 -0.0942 0.0169 0.3187 -0.6287 0.0000
21 H :dxz -0.0020 -0.0027 -0.0038 0.0143 0.0230 -0.0324 -0.0000
22 H :fxxx -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 -0.0003
23 H :fxyy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 0.0008
24 H :fxzz -0.0024 -0.0018 -0.0165 0.0106 0.0368 -0.1004 -0.0000
Orbital 8 9 10
1 Li :px 0.3338 -0.0283 0.0538
2 Li :px -0.1705 0.3007 1.5644
3 Li :px 2.3518 -0.1027 -0.0704
4 Li :px -0.6355 0.0218 0.0150
5 Li :dxz -0.1003 -2.9702 0.9018
6 Li :dxz 0.2116 11.5612 -1.8070
7 Li :dxz -0.0061 -1.4263 0.3047
8 Li :fxxx 0.1691 -0.0096 0.0034
9 Li :fxyy 0.1691 -0.0096 0.0034
10 Li :fxzz 0.2029 0.1136 0.0410
11 Li :fxxx -0.4774 -0.0173 -0.2013
12 Li :fxyy -0.4774 -0.0173 -0.2013
13 Li :fxzz -0.5244 0.1382 0.5267
14 Li :g500 -0.0328 -1.0249 0.3445
15 Li :g500 -0.0328 -1.0249 0.3445
16 Li :g500 -0.0264 -1.0426 0.3091
17 H :px 0.0676 -0.3643 -1.0774
18 H :px -0.2467 1.3206 4.0037
19 H :px 0.0882 -1.0039 -3.4170
21 H :dxz 0.0208 0.0245 0.0442
22 H :fxxx 0.0248 -0.1322 -0.3978
23 H :fxyy 0.0248 -0.1322 -0.3978
24 H :fxzz 0.0260 -0.1391 -0.3983
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0181 -0.0683 -0.0244 -0.1013 0.0171 0.0348 -0.0000
2 Li :py 0.1769 0.2933 -0.0233 -1.6501 0.1176 0.2096 0.0000
3 Li :py -0.4930 -2.1347 -0.2920 2.8178 -0.1331 0.0303 -0.0000
4 Li :py 1.2414 1.3197 0.1145 -0.9711 0.0385 -0.0152 0.0000
5 Li :dyz -0.0852 0.1047 -0.8075 -0.0800 -1.5456 -1.0252 0.0000
6 Li :dyz 0.3722 -0.4593 3.6408 0.4893 7.0887 4.9556 -0.0000
7 Li :dyz -0.1838 0.3241 -1.7688 -0.0665 -1.5481 -0.9557 0.0000
8 Li :fxxy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 -0.2462
9 Li :fyyy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 0.0821
10 Li :fyzz -0.0114 -0.0301 -0.0248 0.0956 0.1136 -0.1875 -0.0000
11 Li :fxxy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 0.7893
12 Li :fyyy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 -0.2631
13 Li :fyzz 0.0277 0.0591 0.0890 -0.2404 -0.5298 0.7480 0.0000
14 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 -0.0200
15 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 0.0067
16 Li :g500 -0.0291 0.0345 -0.2726 -0.0319 -0.5536 -0.3363 0.0000
17 H :py -0.0055 -0.0051 -0.0431 0.0268 0.1105 -0.2706 -0.0000
18 H :py 0.0229 0.0132 0.1507 -0.1095 -0.4065 1.0386 0.0000
19 H :py -0.0010 -0.0066 -0.0942 0.0169 0.3187 -0.6287 -0.0000
21 H :dyz -0.0020 -0.0027 -0.0038 0.0143 0.0230 -0.0324 0.0000
22 H :fxxy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 0.0008
23 H :fyyy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 -0.0003
24 H :fyzz -0.0024 -0.0018 -0.0165 0.0106 0.0368 -0.1004 0.0000
Orbital 8 9 10
1 Li :py 0.3338 -0.0283 0.0538
2 Li :py -0.1705 0.3007 1.5644
3 Li :py 2.3518 -0.1027 -0.0704
4 Li :py -0.6355 0.0218 0.0150
5 Li :dyz -0.1003 -2.9702 0.9018
6 Li :dyz 0.2116 11.5612 -1.8070
7 Li :dyz -0.0061 -1.4263 0.3047
8 Li :fxxy 0.1691 -0.0096 0.0034
9 Li :fyyy 0.1691 -0.0096 0.0034
10 Li :fyzz 0.2029 0.1136 0.0410
11 Li :fxxy -0.4774 -0.0173 -0.2013
12 Li :fyyy -0.4774 -0.0173 -0.2013
13 Li :fyzz -0.5244 0.1382 0.5267
14 Li :g500 -0.0328 -1.0249 0.3445
15 Li :g500 -0.0328 -1.0249 0.3445
16 Li :g500 -0.0264 -1.0426 0.3091
17 H :py 0.0676 -0.3643 -1.0774
18 H :py -0.2467 1.3206 4.0037
19 H :py 0.0882 -1.0039 -3.4170
21 H :dyz 0.0208 0.0245 0.0442
22 H :fxxy 0.0248 -0.1322 -0.3978
23 H :fyyy 0.0248 -0.1322 -0.3978
24 H :fyzz 0.0260 -0.1391 -0.3983
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8141 -1.6818 -0.8362 3.0876 -0.0597 -0.0000 0.2499
2 Li :dxy 3.6535 7.7759 3.9174 -11.5014 0.2933 0.0000 -0.8809
3 Li :dxy -1.8150 -1.6486 -0.7615 1.4394 -0.0363 -0.0000 0.0924
4 Li :fxyz -0.0274 0.1656 -0.3773 -0.1425 -0.2559 -0.0000 1.5884
5 Li :fxyz 0.0830 -0.6014 1.1398 0.0820 0.2355 0.0000 -1.0025
6 Li :g500 -0.2781 -0.5875 -0.2886 1.0738 -0.1387 0.2887 0.0636
7 Li :g500 -0.2781 -0.5875 -0.2886 1.0738 -0.1387 -0.2887 0.0636
8 Li :g500 -0.2785 -0.5742 -0.3266 1.0836 0.6523 0.0000 0.2271
9 H :dxy -0.0003 0.0000 -0.0010 0.0015 0.0205 -0.0000 0.0089
10 H :dxy 0.0010 -0.0023 0.0177 -0.0045 -0.1367 -0.0000 -0.0552
11 H :fxyz -0.0002 0.0037 -0.0070 -0.0019 0.0165 0.0000 0.0192
Orbital 8 9 10
1 Li :dxy -0.8196 -0.2771 0.1275
2 Li :dxy 9.9040 0.4147 0.1831
3 Li :dxy -0.9559 -0.0277 -0.0120
4 Li :fxyz -0.0059 -0.6298 0.2628
5 Li :fxyz -0.0055 0.1320 -0.1577
6 Li :g500 -1.0936 -0.0010 -0.0353
7 Li :g500 -1.0936 -0.0010 -0.0353
8 Li :g500 -1.1023 -0.3991 0.0270
9 H :dxy -0.0032 -0.1600 -0.0714
10 H :dxy 0.0279 1.4120 -0.1035
11 H :fxyz 0.0015 0.0071 1.0173
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 : nazare108
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4241
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 : -8.0032142296379867
Iter. 1: Coupled cluster CC2 energy : -8.0032113067236192
Iter. 2: Coupled cluster CC2 energy : -8.0032806897236402
Iter. 3: Coupled cluster CC2 energy : -8.0032837230186935
Iter. 4: Coupled cluster CC2 energy : -8.0032823860127920
Iter. 5: Coupled cluster CC2 energy : -8.0032826368231831
Iter. 6: Coupled cluster CC2 energy : -8.0032827092892127
Iter. 7: Coupled cluster CC2 energy : -8.0032826981918053
Iter. 8: Coupled cluster CC2 energy : -8.0032826995385626
CC2 energy converged to within 0.10D-07 is -8.003282699539
Final 2-norm of the CC vector function: 2.16311180D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9735657360
Total MP2 energy: -8.0032142296
Total CC2 energy: -8.0032826995
+--------------------------------------------+
! 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 0.1549355220 4.2160100170
2 0.2385495824 6.4912643387
3 0.2559243942 6.9640570182
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.848347177535524
@@ 1 2 -7.764733117177833
@@ 1 3 -7.747358305377337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1433 %
Double Excitation Contribution : 3.8567 %
||T1||/||T2|| : 4.9929
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 | | 0.840487 |
| 1 1 | 3 1 | 3 | | 0.448234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069981 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097009 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058900 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.064748 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044008 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.040496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8102 %
Double Excitation Contribution : 4.1898 %
||T1||/||T2|| : 4.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.197972 |
| 1 1 | 2 1 | 2 | | 0.918010 |
| 1 1 | 6 1 | 6 | | 0.206841 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.083295 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.053023 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.062872 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.070365 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088927 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059835 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.044608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1224 %
Double Excitation Contribution : 3.8776 %
||T1||/||T2|| : 4.9788
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 | | -0.459261 |
| 1 1 | 3 1 | 3 | | 0.809495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049334 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.041713 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.041274 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.053319 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.063531 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.063443 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.076257 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.047011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039383
--------------------------
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 0.1369535258 3.7266950099
2 0.2225902225 6.0569880668
3 0.2506457286 6.8204172216
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.866329173723011
@@ 1 2 -7.780692477002153
@@ 1 3 -7.752636970936765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4970 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5030 %
||T1||/||T2|| : 14.0644
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 | | 0.798270 |
| 1 1 | 3 1 | 3 | | 0.502818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017014 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025472 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025831 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021045 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.018943 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.016005 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.015126 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.014544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2797 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7203 %
||T1||/||T2|| : 11.7400
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 | | 0.862750 |
| 1 1 | 4 1 | 4 | | -0.245931 |
| 1 1 | 7 1 | 7 | | 0.295628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035357 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026415 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026471 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032916 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027166 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.021388 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.017821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8923 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1077 %
||T1||/||T2|| : 9.4486
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 | | -0.568674 |
| 1 1 | 3 1 | 3 | | 0.716310 |
| 1 1 | 6 1 | 6 | | -0.263752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056938 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029204 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033581 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025814 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.024737 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.026023 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021050
*******************************************************************************
--------------------------
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 0.1904662851 5.1828512641
2 0.2684358793 7.3045118463
3 0.3148460595 8.5673970928
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.812816414394935
@@ 2 2 -7.734846820276941
@@ 2 3 -7.688436640010400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5566 %
Double Excitation Contribution : 4.4434 %
||T1||/||T2|| : 4.6374
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 | | 0.765200 |
| 2 1 | 2 1 | 2 | | -0.554835 |
| 2 1 | 3 1 | 3 | | -0.196749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068981 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.061322 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063844 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063618 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046421 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.050070 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045158 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6132 %
Double Excitation Contribution : 4.3868 %
||T1||/||T2|| : 4.6686
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 | | 0.596049 |
| 2 1 | 2 1 | 2 | | 0.727407 |
| 2 1 | 4 1 | 4 | | 0.250731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056630 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046874 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.045076 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.050866 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060786 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042347 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.058789 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060082 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054981 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058935 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9769 %
Double Excitation Contribution : 4.0231 %
||T1||/||T2|| : 4.8843
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 | | 0.948239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062283 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.049646 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.060167 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.068224 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088611 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.058752 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050139 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.041660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040115
*******************************************************************************
--------------------------
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 0.1711446544 4.6570829465
2 0.2610621273 7.1038618481
3 0.3032882611 8.2528934000
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.832138045134307
@@ 2 2 -7.742220572259675
@@ 2 3 -7.699994438408655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4528 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5472 %
||T1||/||T2|| : 13.4812
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 | | 0.669535 |
| 2 1 | 2 1 | 2 | | -0.607213 |
| 2 1 | 3 1 | 3 | | -0.322641 |
| 2 1 | 4 1 | 4 | | -0.226662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021234 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.020365 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020728 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024634 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017991 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0287 %
||T1||/||T2|| : 9.8086
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 | | 0.727982 |
| 2 1 | 2 1 | 2 | | 0.571753 |
| 2 1 | 3 1 | 3 | | 0.222441 |
| 2 1 | 4 1 | 4 | | 0.257308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033339 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.020985 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.032366 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031580 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037209 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026644 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.022050 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1760 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8240 %
||T1||/||T2|| : 10.9708
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 | | -0.413056 |
| 2 1 | 3 1 | 3 | | 0.878534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018990 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021394 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031809 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.029079 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027233 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029293 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018155
*******************************************************************************
--------------------------
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 0.1904662851 5.1828512641
2 0.2684358793 7.3045118463
3 0.3148460595 8.5673970928
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.812816414394928
@@ 3 2 -7.734846820276934
@@ 3 3 -7.688436640010391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5566 %
Double Excitation Contribution : 4.4434 %
||T1||/||T2|| : 4.6374
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 | | 0.765200 |
| 3 1 | 2 1 | 2 | | -0.554835 |
| 3 1 | 3 1 | 3 | | -0.196749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068981 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.061322 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063844 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063618 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046421 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.050070 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045158 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6132 %
Double Excitation Contribution : 4.3868 %
||T1||/||T2|| : 4.6686
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 | | 0.596049 |
| 3 1 | 2 1 | 2 | | 0.727407 |
| 3 1 | 4 1 | 4 | | 0.250731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056630 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046874 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.045076 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.050866 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060786 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042347 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.058789 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060082 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054981 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058935 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9769 %
Double Excitation Contribution : 4.0231 %
||T1||/||T2|| : 4.8843
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 | | 0.948239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062283 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.049646 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.060167 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.068224 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088611 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.058752 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050139 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.041660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040115
*******************************************************************************
--------------------------
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 0.1711446544 4.6570829465
2 0.2610621273 7.1038618481
3 0.3032882611 8.2528934000
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.832138045134309
@@ 3 2 -7.742220572259673
@@ 3 3 -7.699994438408654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4528 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5472 %
||T1||/||T2|| : 13.4812
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 | | 0.669535 |
| 3 1 | 2 1 | 2 | | -0.607213 |
| 3 1 | 3 1 | 3 | | -0.322641 |
| 3 1 | 4 1 | 4 | | -0.226662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021234 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.020365 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020728 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024634 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017991 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0287 %
||T1||/||T2|| : 9.8086
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 | | 0.727982 |
| 3 1 | 2 1 | 2 | | 0.571753 |
| 3 1 | 3 1 | 3 | | 0.222441 |
| 3 1 | 4 1 | 4 | | 0.257308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033339 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.020985 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.032366 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031580 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037209 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026644 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.022050 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1760 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8240 %
||T1||/||T2|| : 10.9708
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 | | -0.413056 |
| 3 1 | 3 1 | 3 | | 0.878534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018990 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021394 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031809 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.029079 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027233 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029293 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018155
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3124141516 8.5012215117
2 0.5734565821 15.6045473843
3 0.5952726584 16.1981930180
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.690868547941407
@@ 4 2 -7.429826117398593
@@ 4 3 -7.408010041116348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6380 %
Double Excitation Contribution : 4.3620 %
||T1||/||T2|| : 4.6825
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 | | 0.967679 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.079828 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.046875 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.072564 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.079019 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078474 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.058719 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043135 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.045873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1125 %
Double Excitation Contribution : 4.8875 %
||T1||/||T2|| : 4.4114
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 | | 0.790690 |
| 4 1 | 3 1 | 3 | | 0.548056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045617 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.060973 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.058211 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.057536 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6788 %
Double Excitation Contribution : 4.3212 %
||T1||/||T2|| : 4.7055
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 | | -0.563458 |
| 4 1 | 3 1 | 3 | | 0.795647 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.044137 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.049632 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.045813 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.043748 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.047575 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | -0.045426 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.051648 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059479 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.042515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041575
*******************************************************************************
--------------------------
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 0.3132686048 8.5244723671
2 0.5732686542 15.5994336037
3 0.5940849392 16.1658735334
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.690014094702244
@@ 4 2 -7.430014045383412
@@ 4 3 -7.409197760359351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1262 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8738 %
||T1||/||T2|| : 10.6512
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 | | 0.984138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.035598 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.021845 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.033443 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.033965 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038942 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028206 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022060 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.022553 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2237 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7763 %
||T1||/||T2|| : 11.3055
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 | | 0.730498 |
| 4 1 | 3 1 | 3 | | 0.656068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.025435 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.023591 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024650 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025111 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018283 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.017912 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2014 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7986 %
||T1||/||T2|| : 11.1455
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 | | -0.665044 |
| 4 1 | 3 1 | 3 | | 0.737333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.025353 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.023635 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024156 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025226 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018198 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022428 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.021293 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.020692 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023370 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017873
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 : -8.0032826995385626
Iter. 1: Coupled cluster CCSD energy : -8.0080476988182152
Iter. 2: Coupled cluster CCSD energy : -8.0106312268324551
Iter. 3: Coupled cluster CCSD energy : -8.0106941836953727
Iter. 4: Coupled cluster CCSD energy : -8.0107209662589369
Iter. 5: Coupled cluster CCSD energy : -8.0107288783323085
Iter. 6: Coupled cluster CCSD energy : -8.0107285859432782
Iter. 7: Coupled cluster CCSD energy : -8.0107284921396040
Iter. 8: Coupled cluster CCSD energy : -8.0107295786896344
Iter. 9: Coupled cluster CCSD energy : -8.0107295552514461
Iter. 10: Coupled cluster CCSD energy : -8.0107295377763457
Iter. 11: Coupled cluster CCSD energy : -8.0107295388279631
CCSD energy converged to within 0.10D-07 is -8.010729538828
Final 2-norm of the CC vector function: 1.02166528D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0032826995
Total CCSD energy: -8.0107295388
+--------------------------------------------+
! 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 0.1459789117 3.9722882533
2 0.2313592901 6.2956065344
3 0.2499996774 6.8028372730
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.864750627109203
@@ 1 2 -7.779370248692870
@@ 1 3 -7.760729861469382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3039 %
Double Excitation Contribution : 8.6961 %
||T1||/||T2|| : 3.2403
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 | | 0.813200 |
| 1 1 | 3 1 | 3 | | 0.445748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5357 %
Double Excitation Contribution : 8.4643 %
||T1||/||T2|| : 3.2885
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 | | 0.900588 |
| 1 1 | 6 1 | 6 | | 0.204052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4813 %
Double Excitation Contribution : 7.5187 %
||T1||/||T2|| : 3.5072
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 | | -0.476013 |
| 1 1 | 3 1 | 3 | | 0.783234 |
| 1 1 | 6 1 | 6 | | -0.192649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.058512 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.079181 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081352 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.111414 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067013 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.067069 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.065201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054840
--------------------------
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 0.1333860197 3.6296182297
2 0.2180067328 5.9322649659
3 0.2455849419 6.6827062100
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877343519151196
@@ 1 2 -7.792722806051468
@@ 1 3 -7.765144596936637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2398 %
||T1||/||T2|| : 8.9253
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 | | 0.803415 |
| 1 1 | 3 1 | 3 | | 0.499044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3648 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6352 %
||T1||/||T2|| : 7.7559
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 | | 0.871774 |
| 1 1 | 4 1 | 4 | | -0.241006 |
| 1 1 | 6 1 | 6 | | 0.200906 |
| 1 1 | 7 1 | 7 | | 0.286465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9390 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0610 %
||T1||/||T2|| : 6.8935
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 | | -0.563190 |
| 1 1 | 3 1 | 3 | | 0.723960 |
| 1 1 | 6 1 | 6 | | -0.259795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.065702 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033788 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.046014 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031515 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.037058 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028712
*******************************************************************************
--------------------------
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 0.1818080818 4.9472495663
2 0.2619972254 7.1293071626
3 0.3064213722 8.3381496890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.828921457029177
@@ 2 2 -7.748732313416776
@@ 2 3 -7.704308166632074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 2 1 | 2 1 | 2 | | -0.551245 |
| 2 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 2 1 | 2 1 | 2 | | 0.695227 |
| 2 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4921 %
Double Excitation Contribution : 8.5079 %
||T1||/||T2|| : 3.2793
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 | | 0.920990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
*******************************************************************************
--------------------------
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 0.1655101226 4.5037595358
2 0.2557560503 6.9594761493
3 0.2961606332 8.0589407765
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845219416260888
@@ 2 2 -7.754973488506169
@@ 2 3 -7.714568905677467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 2 1 | 2 1 | 2 | | -0.605460 |
| 2 1 | 3 1 | 3 | | -0.312773 |
| 2 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717111 |
| 2 1 | 2 1 | 2 | | 0.580761 |
| 2 1 | 3 1 | 3 | | 0.207989 |
| 2 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9697 %
||T1||/||T2|| : 7.0547
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 | | -0.385137 |
| 2 1 | 3 1 | 3 | | 0.884270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028069
*******************************************************************************
--------------------------
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 0.1818080818 4.9472495663
2 0.2619972254 7.1293071626
3 0.3064213722 8.3381496890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.828921457029177
@@ 3 2 -7.748732313416777
@@ 3 3 -7.704308166632064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 3 1 | 2 1 | 2 | | -0.551245 |
| 3 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 3 1 | 2 1 | 2 | | 0.695227 |
| 3 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4921 %
Double Excitation Contribution : 8.5079 %
||T1||/||T2|| : 3.2793
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 | | 0.920990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
*******************************************************************************
--------------------------
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 0.1655101226 4.5037595358
2 0.2557560503 6.9594761493
3 0.2961606332 8.0589407765
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845219416260889
@@ 3 2 -7.754973488506170
@@ 3 3 -7.714568905677462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 3 1 | 2 1 | 2 | | -0.605460 |
| 3 1 | 3 1 | 3 | | -0.312773 |
| 3 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717111 |
| 3 1 | 2 1 | 2 | | 0.580761 |
| 3 1 | 3 1 | 3 | | 0.207989 |
| 3 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9697 %
||T1||/||T2|| : 7.0547
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 | | -0.385137 |
| 3 1 | 3 1 | 3 | | 0.884270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028069
*******************************************************************************
--------------------------
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 0.3051082891 8.3024188804
2 0.5534870633 15.0611491345
3 0.5815214805 15.8240044316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.705621249727365
@@ 4 2 -7.457242475536129
@@ 4 3 -7.429208058351767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4901 %
Double Excitation Contribution : 8.5099 %
||T1||/||T2|| : 3.2789
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 | | 0.945836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9711 %
Double Excitation Contribution : 33.0289 %
||T1||/||T2|| : 1.4240
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 | | 0.500970 |
| 4 1 | 3 1 | 3 | | 0.626396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8742
Printed all single excitations greater than 0.163672
Printed all double excitations greater than 0.114941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4082 %
Double Excitation Contribution : 17.5918 %
||T1||/||T2|| : 2.1644
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 | | -0.807158 |
| 4 1 | 3 1 | 3 | | 0.410712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091549 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086046 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.091549 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.084084 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.091617 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.086046 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.091617 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.090155 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.090421 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.089905 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.089050 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.101559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.181558
Printed all double excitations greater than 0.083885
*******************************************************************************
--------------------------
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 0.3049540030 8.2982205411
2 0.5648386402 15.3700412563
3 0.5851440391 15.9225792658
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.705775535862481
@@ 4 2 -7.445890898583372
@@ 4 3 -7.425585499738593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8857 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1143 %
||T1||/||T2|| : 6.8042
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 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9610 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0390 %
||T1||/||T2|| : 6.9313
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 | | 0.741483 |
| 4 1 | 3 1 | 3 | | 0.633327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8796 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1204 %
||T1||/||T2|| : 6.7941
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 | | -0.640698 |
| 4 1 | 3 1 | 3 | | 0.749597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032710 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032771 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032954 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039339 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035799 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035840 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034411 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044370 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031648 |
| 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.029546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
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 : -8.0107295388279631
Iter. 1: Coupled cluster CC3 energy : -8.0107295447084876
CC3 energy converged to within 0.10D-07 is -8.010729544708
Final 2-norm of the CC vector function: 3.05895424D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0107295388
Total CC3 energy: -8.0107295447
+--------------------------------------------+
! 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= 0.250000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459789209 3.9722885041
2 0.2313592859 6.2956064198
3 0.2499996823 6.8028374077
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.864750623774271
@@ 1 2 -7.779370258786564
@@ 1 3 -7.760729862397555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3039 %
Double Excitation Contribution : 8.6961 %
||T1||/||T2|| : 3.2403
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 | | 0.813200 |
| 1 1 | 3 1 | 3 | | 0.445748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5357 %
Double Excitation Contribution : 8.4643 %
||T1||/||T2|| : 3.2885
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 | | 0.900588 |
| 1 1 | 6 1 | 6 | | 0.204052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4813 %
Double Excitation Contribution : 7.5187 %
||T1||/||T2|| : 3.5072
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 | | -0.476013 |
| 1 1 | 3 1 | 3 | | 0.783234 |
| 1 1 | 6 1 | 6 | | -0.192649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.058512 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.079181 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081352 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.111414 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067013 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.067069 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.065201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054840
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= 0.250000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145979 3.972289
2 0.231359 6.295606
3 0.250000 6.802837
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 -7.760729862397350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3039 %
Double Excitation Contribution : 8.6961 %
||T1||/||T2|| : 3.2403
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 | | 0.813200 |
| 1 1 | 3 1 | 3 | | 0.445748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5357 %
Double Excitation Contribution : 8.4643 %
||T1||/||T2|| : 3.2885
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 | | 0.900588 |
| 1 1 | 6 1 | 6 | | 0.204052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4813 %
Double Excitation Contribution : 7.5187 %
||T1||/||T2|| : 3.5072
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 | | -0.476013 |
| 1 1 | 3 1 | 3 | | 0.783234 |
| 1 1 | 6 1 | 6 | | -0.192649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.058512 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.079181 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081352 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.111414 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067013 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.067069 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.065201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054840
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= 0.231359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145979 3.972289
2 0.231359 6.295606
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 -7.779370258786379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3039 %
Double Excitation Contribution : 8.6961 %
||T1||/||T2|| : 3.2403
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 | | 0.813200 |
| 1 1 | 3 1 | 3 | | 0.445748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5357 %
Double Excitation Contribution : 8.4643 %
||T1||/||T2|| : 3.2885
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 | | 0.900588 |
| 1 1 | 6 1 | 6 | | 0.204052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058187
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145979 3.972289
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 -7.864750623774309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3039 %
Double Excitation Contribution : 8.6961 %
||T1||/||T2|| : 3.2403
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 | | 0.813200 |
| 1 1 | 3 1 | 3 | | 0.445748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058978
--------------------------
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= 0.245585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1333860121 3.6296180243
2 0.2180067407 5.9322651818
3 0.2455849428 6.6827062350
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877343532577174
@@ 1 2 -7.792722803998502
@@ 1 3 -7.765144601898817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2398 %
||T1||/||T2|| : 8.9253
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 | | 0.803415 |
| 1 1 | 3 1 | 3 | | 0.499044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3648 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6352 %
||T1||/||T2|| : 7.7559
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 | | 0.871774 |
| 1 1 | 4 1 | 4 | | -0.241006 |
| 1 1 | 6 1 | 6 | | 0.200906 |
| 1 1 | 7 1 | 7 | | 0.286465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9390 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0610 %
||T1||/||T2|| : 6.8935
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 | | -0.563190 |
| 1 1 | 3 1 | 3 | | 0.723960 |
| 1 1 | 6 1 | 6 | | -0.259795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.065702 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033788 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.046014 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031515 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.037058 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028712
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= 0.245585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133386 3.629618
2 0.218007 5.932265
3 0.245585 6.682706
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 -7.765144601898856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2398 %
||T1||/||T2|| : 8.9253
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 | | 0.803415 |
| 1 1 | 3 1 | 3 | | 0.499044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3648 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6352 %
||T1||/||T2|| : 7.7559
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 | | 0.871774 |
| 1 1 | 4 1 | 4 | | -0.241006 |
| 1 1 | 6 1 | 6 | | 0.200906 |
| 1 1 | 7 1 | 7 | | 0.286465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9390 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0610 %
||T1||/||T2|| : 6.8935
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 | | -0.563190 |
| 1 1 | 3 1 | 3 | | 0.723960 |
| 1 1 | 6 1 | 6 | | -0.259795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.065702 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033788 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.046014 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031515 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.037058 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028712
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= 0.218007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133386 3.629618
2 0.218007 5.932265
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 -7.792722803998524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2398 %
||T1||/||T2|| : 8.9253
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 | | 0.803415 |
| 1 1 | 3 1 | 3 | | 0.499044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3648 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6352 %
||T1||/||T2|| : 7.7559
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 | | 0.871774 |
| 1 1 | 4 1 | 4 | | -0.241006 |
| 1 1 | 6 1 | 6 | | 0.200906 |
| 1 1 | 7 1 | 7 | | 0.286465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025575
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133386 3.629618
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 -7.877343532577176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2398 %
||T1||/||T2|| : 8.9253
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 | | 0.803415 |
| 1 1 | 3 1 | 3 | | 0.499044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022269
*******************************************************************************
--------------------------
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= 0.306421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818080824 4.9472495824
2 0.2619972257 7.1293071709
3 0.3064213717 8.3381496744
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.828921462316599
@@ 2 2 -7.748732318990864
@@ 2 3 -7.704308173047560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 2 1 | 2 1 | 2 | | -0.551245 |
| 2 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 2 1 | 2 1 | 2 | | 0.695227 |
| 2 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4921 %
Double Excitation Contribution : 8.5079 %
||T1||/||T2|| : 3.2793
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 | | 0.920990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
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= 0.306421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181808 4.947250
2 0.261997 7.129307
3 0.306421 8.338150
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 -7.704308173047561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 2 1 | 2 1 | 2 | | -0.551245 |
| 2 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 2 1 | 2 1 | 2 | | 0.695227 |
| 2 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4921 %
Double Excitation Contribution : 8.5079 %
||T1||/||T2|| : 3.2793
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 | | 0.920990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
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= 0.261997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181808 4.947250
2 0.261997 7.129307
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 -7.748732318990864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 2 1 | 2 1 | 2 | | -0.551245 |
| 2 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 2 1 | 2 1 | 2 | | 0.695227 |
| 2 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181808 4.947250
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 -7.828921462316600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 2 1 | 2 1 | 2 | | -0.551245 |
| 2 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
*******************************************************************************
--------------------------
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= 0.296161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1655101245 4.5037595888
2 0.2557560517 6.9594761865
3 0.2961606359 8.0589408525
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845219420192849
@@ 2 2 -7.754973493019236
@@ 2 3 -7.714568908767744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 2 1 | 2 1 | 2 | | -0.605460 |
| 2 1 | 3 1 | 3 | | -0.312773 |
| 2 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717110 |
| 2 1 | 2 1 | 2 | | 0.580761 |
| 2 1 | 3 1 | 3 | | 0.207989 |
| 2 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9697 %
||T1||/||T2|| : 7.0547
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 | | -0.385137 |
| 2 1 | 3 1 | 3 | | 0.884270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028069
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= 0.296161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165510 4.503760
2 0.255756 6.959476
3 0.296161 8.058941
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 -7.714568908767744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 2 1 | 2 1 | 2 | | -0.605460 |
| 2 1 | 3 1 | 3 | | -0.312773 |
| 2 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717110 |
| 2 1 | 2 1 | 2 | | 0.580761 |
| 2 1 | 3 1 | 3 | | 0.207989 |
| 2 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9697 %
||T1||/||T2|| : 7.0547
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 | | -0.385137 |
| 2 1 | 3 1 | 3 | | 0.884270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028069
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= 0.255756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165510 4.503760
2 0.255756 6.959476
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 -7.754973493019236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 2 1 | 2 1 | 2 | | -0.605460 |
| 2 1 | 3 1 | 3 | | -0.312773 |
| 2 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717110 |
| 2 1 | 2 1 | 2 | | 0.580761 |
| 2 1 | 3 1 | 3 | | 0.207989 |
| 2 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165510 4.503760
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 -7.845219420192849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 2 1 | 2 1 | 2 | | -0.605460 |
| 2 1 | 3 1 | 3 | | -0.312773 |
| 2 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
*******************************************************************************
--------------------------
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= 0.306421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818080824 4.9472495824
2 0.2619972257 7.1293071709
3 0.3064213717 8.3381496744
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.828921462316600
@@ 3 2 -7.748732318990866
@@ 3 3 -7.704308173047540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 3 1 | 2 1 | 2 | | -0.551245 |
| 3 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 3 1 | 2 1 | 2 | | 0.695227 |
| 3 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4921 %
Double Excitation Contribution : 8.5079 %
||T1||/||T2|| : 3.2793
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 | | 0.920990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
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= 0.306421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181808 4.947250
2 0.261997 7.129307
3 0.306421 8.338150
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 -7.704308173047539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 3 1 | 2 1 | 2 | | -0.551245 |
| 3 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 3 1 | 2 1 | 2 | | 0.695227 |
| 3 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4921 %
Double Excitation Contribution : 8.5079 %
||T1||/||T2|| : 3.2793
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 | | 0.920990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
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= 0.261997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181808 4.947250
2 0.261997 7.129307
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 -7.748732318990866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 3 1 | 2 1 | 2 | | -0.551245 |
| 3 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
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 | | 0.601989 |
| 3 1 | 2 1 | 2 | | 0.695227 |
| 3 1 | 4 1 | 4 | | 0.248665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181808 4.947250
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 -7.828921462316600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9545 %
Double Excitation Contribution : 9.0455 %
||T1||/||T2|| : 3.1710
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 | | 0.734552 |
| 3 1 | 2 1 | 2 | | -0.551245 |
| 3 1 | 3 1 | 3 | | -0.203637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060151
*******************************************************************************
--------------------------
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= 0.296161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1655101245 4.5037595888
2 0.2557560517 6.9594761865
3 0.2961606359 8.0589408525
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845219420192848
@@ 3 2 -7.754973493019238
@@ 3 3 -7.714568908767729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 3 1 | 2 1 | 2 | | -0.605460 |
| 3 1 | 3 1 | 3 | | -0.312773 |
| 3 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717110 |
| 3 1 | 2 1 | 2 | | 0.580761 |
| 3 1 | 3 1 | 3 | | 0.207989 |
| 3 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9697 %
||T1||/||T2|| : 7.0547
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 | | -0.385137 |
| 3 1 | 3 1 | 3 | | 0.884270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028069
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= 0.296161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165510 4.503760
2 0.255756 6.959476
3 0.296161 8.058941
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 -7.714568908767728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 3 1 | 2 1 | 2 | | -0.605460 |
| 3 1 | 3 1 | 3 | | -0.312773 |
| 3 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717110 |
| 3 1 | 2 1 | 2 | | 0.580761 |
| 3 1 | 3 1 | 3 | | 0.207989 |
| 3 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9697 %
||T1||/||T2|| : 7.0547
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 | | -0.385137 |
| 3 1 | 3 1 | 3 | | 0.884270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028069
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= 0.255756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165510 4.503760
2 0.255756 6.959476
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 -7.754973493019238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 3 1 | 2 1 | 2 | | -0.605460 |
| 3 1 | 3 1 | 3 | | -0.312773 |
| 3 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9787 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0213 %
||T1||/||T2|| : 6.9622
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 | | 0.717110 |
| 3 1 | 2 1 | 2 | | 0.580761 |
| 3 1 | 3 1 | 3 | | 0.207989 |
| 3 1 | 4 1 | 4 | | 0.262677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165510 4.503760
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 -7.845219420192847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4102 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5898 %
||T1||/||T2|| : 7.8678
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 | | 0.671549 |
| 3 1 | 2 1 | 2 | | -0.605460 |
| 3 1 | 3 1 | 3 | | -0.312773 |
| 3 1 | 4 1 | 4 | | -0.221875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025217
*******************************************************************************
--------------------------
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= 0.581521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3051082892 8.3024188840
2 0.5534870654 15.0611491911
3 0.5815214814 15.8240044562
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.705621255472646
@@ 4 2 -7.457242479336380
@@ 4 3 -7.429208063326904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4901 %
Double Excitation Contribution : 8.5099 %
||T1||/||T2|| : 3.2789
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 | | 0.945836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9711 %
Double Excitation Contribution : 33.0289 %
||T1||/||T2|| : 1.4240
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 | | 0.500970 |
| 4 1 | 3 1 | 3 | | 0.626396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8742
Printed all single excitations greater than 0.163672
Printed all double excitations greater than 0.114941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4082 %
Double Excitation Contribution : 17.5918 %
||T1||/||T2|| : 2.1644
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 | | -0.807158 |
| 4 1 | 3 1 | 3 | | 0.410712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091549 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086046 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.091549 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.084084 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.091617 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.086046 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.091617 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.090155 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.090421 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.089905 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.089050 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.101559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.181558
Printed all double excitations greater than 0.083885
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= 0.581521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305108 8.302419
2 0.553487 15.061149
3 0.581521 15.824004
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 -7.429208063326903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4901 %
Double Excitation Contribution : 8.5099 %
||T1||/||T2|| : 3.2789
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 | | 0.945836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9711 %
Double Excitation Contribution : 33.0289 %
||T1||/||T2|| : 1.4240
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 | | 0.500970 |
| 4 1 | 3 1 | 3 | | 0.626396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8742
Printed all single excitations greater than 0.163672
Printed all double excitations greater than 0.114941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4082 %
Double Excitation Contribution : 17.5918 %
||T1||/||T2|| : 2.1644
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 | | -0.807158 |
| 4 1 | 3 1 | 3 | | 0.410712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091549 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086046 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.091549 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.084084 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.091617 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.086046 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.091617 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.090155 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.090421 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.089905 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.089050 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.101559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.181558
Printed all double excitations greater than 0.083885
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= 0.553487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305108 8.302419
2 0.553487 15.061149
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 -7.457242479336382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4901 %
Double Excitation Contribution : 8.5099 %
||T1||/||T2|| : 3.2789
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 | | 0.945836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9711 %
Double Excitation Contribution : 33.0289 %
||T1||/||T2|| : 1.4240
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 | | 0.500970 |
| 4 1 | 3 1 | 3 | | 0.626396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8742
Printed all single excitations greater than 0.163672
Printed all double excitations greater than 0.114941
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305108 8.302419
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 -7.705621255472646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4901 %
Double Excitation Contribution : 8.5099 %
||T1||/||T2|| : 3.2789
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 | | 0.945836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058344
*******************************************************************************
--------------------------
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= 0.585144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3049540048 8.2982205913
2 0.5648386428 15.3700413251
3 0.5851440418 15.9225793395
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.705775539896725
@@ 4 2 -7.445890901937468
@@ 4 3 -7.425585502910389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8857 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1143 %
||T1||/||T2|| : 6.8042
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 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9610 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0390 %
||T1||/||T2|| : 6.9313
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 | | 0.741483 |
| 4 1 | 3 1 | 3 | | 0.633327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8796 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1204 %
||T1||/||T2|| : 6.7941
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 | | -0.640698 |
| 4 1 | 3 1 | 3 | | 0.749597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032710 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032771 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032954 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039339 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035799 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035840 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034411 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044370 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031648 |
| 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.029546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
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= 0.585144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304954 8.298221
2 0.564839 15.370041
3 0.585144 15.922579
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 -7.425585502910390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8857 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1143 %
||T1||/||T2|| : 6.8042
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 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9610 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0390 %
||T1||/||T2|| : 6.9313
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 | | 0.741483 |
| 4 1 | 3 1 | 3 | | 0.633327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8796 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1204 %
||T1||/||T2|| : 6.7941
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 | | -0.640698 |
| 4 1 | 3 1 | 3 | | 0.749597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032710 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032771 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032954 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039339 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035799 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035840 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034411 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044370 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031648 |
| 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.029546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
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= 0.564839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304954 8.298221
2 0.564839 15.370041
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 -7.445890901937472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8857 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1143 %
||T1||/||T2|| : 6.8042
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 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9610 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0390 %
||T1||/||T2|| : 6.9313
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 | | 0.741483 |
| 4 1 | 3 1 | 3 | | 0.633327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304954 8.298221
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 -7.705775539896725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8857 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1143 %
||T1||/||T2|| : 6.8042
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 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029081
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9735657360
Total MP2 energy: -8.0032142296
Total CC2 energy: -8.0032826995
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1549355 | 4.21601 | 34004.416 | 96.14 |
| ^1A1 | 2 | 0.2385496 | 6.49126 | 52355.581 | 95.81 |
| ^1A1 | 3 | 0.2559244 | 6.96406 | 56168.912 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1369535 | 3.72670 | 30057.824 | 99.50 |
| ^3A1 | 2 | 0.2225902 | 6.05699 | 48852.907 | 99.28 |
| ^3A1 | 3 | 0.2506457 | 6.82042 | 55010.378 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1904663 | 5.18285 | 41802.517 | 95.56 |
| ^1B1 | 2 | 0.2684359 | 7.30451 | 58914.865 | 95.61 |
| ^1B1 | 3 | 0.3148461 | 8.56740 | 69100.722 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1711447 | 4.65708 | 37561.910 | 99.45 |
| ^3B1 | 2 | 0.2610621 | 7.10386 | 57296.514 | 98.97 |
| ^3B1 | 3 | 0.3032883 | 8.25289 | 66564.079 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1904663 | 5.18285 | 41802.517 | 95.56 |
| ^1B2 | 2 | 0.2684359 | 7.30451 | 58914.865 | 95.61 |
| ^1B2 | 3 | 0.3148461 | 8.56740 | 69100.722 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1711447 | 4.65708 | 37561.910 | 99.45 |
| ^3B2 | 2 | 0.2610621 | 7.10386 | 57296.514 | 98.97 |
| ^3B2 | 3 | 0.3032883 | 8.25289 | 66564.079 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3124142 | 8.50122 | 68566.980 | 95.64 |
| ^1A2 | 2 | 0.5734566 | 15.60455 | 125859.171 | 95.11 |
| ^1A2 | 3 | 0.5952727 | 16.19819 | 130647.246 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3132686 | 8.52447 | 68754.511 | 99.13 |
| ^3A2 | 2 | 0.5732687 | 15.59943 | 125817.925 | 99.22 |
| ^3A2 | 3 | 0.5940849 | 16.16587 | 130386.572 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8483471775
2 ^1A1 -7.7647331172
3 ^1A1 -7.7473583054
1 ^3A1 -7.8663291737
2 ^3A1 -7.7806924770
3 ^3A1 -7.7526369709
1 ^1B1 -7.8128164144
2 ^1B1 -7.7348468203
3 ^1B1 -7.6884366400
1 ^3B1 -7.8321380451
2 ^3B1 -7.7422205723
3 ^3B1 -7.6999944384
1 ^1B2 -7.8128164144
2 ^1B2 -7.7348468203
3 ^1B2 -7.6884366400
1 ^3B2 -7.8321380451
2 ^3B2 -7.7422205723
3 ^3B2 -7.6999944384
1 ^1A2 -7.6908685479
2 ^1A2 -7.4298261174
3 ^1A2 -7.4080100411
1 ^3A2 -7.6900140947
2 ^3A2 -7.4300140454
3 ^3A2 -7.4091977604
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0032826995
Total CCSD energy: -8.0107295388
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1459789 | 3.97229 | 32038.668 | 91.30 |
| ^1A1 | 2 | 0.2313593 | 6.29561 | 50777.494 | 91.54 |
| ^1A1 | 3 | 0.2499997 | 6.80284 | 54868.587 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1333860 | 3.62962 | 29274.847 | 98.76 |
| ^3A1 | 2 | 0.2180067 | 5.93226 | 47846.947 | 98.36 |
| ^3A1 | 3 | 0.2455849 | 6.68271 | 53899.664 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 |
| ^1B1 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 |
| ^1B1 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 |
| ^3B1 | 2 | 0.2557561 | 6.95948 | 56131.964 | 97.98 |
| ^3B1 | 3 | 0.2961606 | 8.05894 | 64999.745 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 |
| ^1B2 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 |
| ^1B2 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 |
| ^3B2 | 2 | 0.2557561 | 6.95948 | 56131.964 | 97.98 |
| ^3B2 | 3 | 0.2961606 | 8.05894 | 64999.745 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3051083 | 8.30242 | 66963.529 | 91.49 |
| ^1A2 | 2 | 0.5534871 | 15.06115 | 121476.368 | 66.97 |
| ^1A2 | 3 | 0.5815215 | 15.82400 | 127629.211 | 82.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3049540 | 8.29822 | 66929.667 | 97.89 |
| ^3A2 | 2 | 0.5648386 | 15.37004 | 123967.751 | 97.96 |
| ^3A2 | 3 | 0.5851440 | 15.92258 | 128424.271 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8647506271
2 ^1A1 -7.7793702487
3 ^1A1 -7.7607298615
1 ^3A1 -7.8773435192
2 ^3A1 -7.7927228061
3 ^3A1 -7.7651445969
1 ^1B1 -7.8289214570
2 ^1B1 -7.7487323134
3 ^1B1 -7.7043081666
1 ^3B1 -7.8452194163
2 ^3B1 -7.7549734885
3 ^3B1 -7.7145689057
1 ^1B2 -7.8289214570
2 ^1B2 -7.7487323134
3 ^1B2 -7.7043081666
1 ^3B2 -7.8452194163
2 ^3B2 -7.7549734885
3 ^3B2 -7.7145689057
1 ^1A2 -7.7056212497
2 ^1A2 -7.4572424755
3 ^1A2 -7.4292080584
1 ^3A2 -7.7057755359
2 ^3A2 -7.4458908986
3 ^3A2 -7.4255854997
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0107295388
Total CC3 energy: -8.0107295447
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1459789 | 3.97229 | 32038.670 | 91.30 |
| ^1A1 | 2 | 0.2313593 | 6.29561 | 50777.494 | 91.54 |
| ^1A1 | 3 | 0.2499997 | 6.80284 | 54868.588 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1333860 | 3.62962 | 29274.846 | 98.76 |
| ^3A1 | 2 | 0.2180067 | 5.93227 | 47846.949 | 98.36 |
| ^3A1 | 3 | 0.2455849 | 6.68271 | 53899.664 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 |
| ^1B1 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 |
| ^1B1 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 |
| ^3B1 | 2 | 0.2557561 | 6.95948 | 56131.965 | 97.98 |
| ^3B1 | 3 | 0.2961606 | 8.05894 | 64999.746 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 |
| ^1B2 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 |
| ^1B2 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 |
| ^3B2 | 2 | 0.2557561 | 6.95948 | 56131.965 | 97.98 |
| ^3B2 | 3 | 0.2961606 | 8.05894 | 64999.746 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3051083 | 8.30242 | 66963.529 | 91.49 |
| ^1A2 | 2 | 0.5534871 | 15.06115 | 121476.369 | 66.97 |
| ^1A2 | 3 | 0.5815215 | 15.82400 | 127629.212 | 82.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3049540 | 8.29822 | 66929.667 | 97.89 |
| ^3A2 | 2 | 0.5648386 | 15.37004 | 123967.752 | 97.96 |
| ^3A2 | 3 | 0.5851440 | 15.92258 | 128424.272 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8647506238
2 ^1A1 -7.7793702588
3 ^1A1 -7.7607298624
1 ^3A1 -7.8773435326
2 ^3A1 -7.7927228040
3 ^3A1 -7.7651446019
1 ^1B1 -7.8289214623
2 ^1B1 -7.7487323190
3 ^1B1 -7.7043081730
1 ^3B1 -7.8452194202
2 ^3B1 -7.7549734930
3 ^3B1 -7.7145689088
1 ^1B2 -7.8289214623
2 ^1B2 -7.7487323190
3 ^1B2 -7.7043081730
1 ^3B2 -7.8452194202
2 ^3B2 -7.7549734930
3 ^3B2 -7.7145689088
1 ^1A2 -7.7056212555
2 ^1A2 -7.4572424793
3 ^1A2 -7.4292080633
1 ^3A2 -7.7057755399
2 ^3A2 -7.4458909019
3 ^3A2 -7.4255855029
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 819.454 216.738
Date and time (Linux) : Sat Jan 18 07:30:32 2020
Host name : nazare108
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 44 seconds
Total wall time used in DALTON: 3 minutes 38 seconds
Date and time (Linux) : Sat Jan 18 07:30:32 2020
Host name : nazare108
Reference in New Issue Copy Permalink