loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-22.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8822 lines
381 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 : nazare106
* 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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.27632876 Isotope 1
1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.194376 0.000000 1.000000 0.000000
IC 1.194376 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 423132.39 MHz ( 14.114177 cm-1)
@ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557
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 2.43 seconds
Total CPU time used in HERMIT: 2.72 seconds
Total wall time used in HERMIT: 0.71 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
-2.503074 -0.571649 -0.163485 -0.065792
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 : nazare106
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 0.83 seconds
WALL time used in FORMSUP is 0.28 seconds
@ 1 -7.91232419773 7.65D-01 -7.91D+00 2 0 0 0
Virial theorem: -V/T = 1.936852
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.94296330154 1.45D-01 -3.06D-02 2 0 0 0
Virial theorem: -V/T = 1.961299
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.94560492023 3.13D-02 -2.64D-03 2 0 0 0
Virial theorem: -V/T = 1.964718
@ MULPOP Li 0.31; H -0.31;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.94587482327 7.89D-03 -2.70D-04 2 0 0 0
Virial theorem: -V/T = 1.965202
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 5 -7.94590611842 1.85D-03 -3.13D-05 2 0 0 0
Virial theorem: -V/T = 1.965275
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 6 -7.94590822422 3.18D-04 -2.11D-06 2 0 0 0
Virial theorem: -V/T = 1.965313
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 7 -7.94590827936 3.04D-05 -5.51D-08 2 0 0 0
Virial theorem: -V/T = 1.965323
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 8 -7.94590827968 3.02D-06 -3.17D-10 2 0 0 0
Virial theorem: -V/T = 1.965323
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 9 -7.94590827968 4.49D-07 -3.17D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.945908279684 4.49D-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 -2.41855834 -0.32062059 0.00059045 0.05062872 0.05940499
0.14712355 0.17085034 0.18135833 0.20347657 0.35278930
0.38890217 0.43538550 0.46293306 0.50200185 0.51138216
0.67248989 0.79696772 0.88130457 0.98574315 1.00301691
1.10503277 1.22954736
2 B1 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893
0.49399919 0.49409180 0.66481821 0.99561452 1.11448164
1.25245521 1.26799379 1.35832227 1.46609281 1.55383770
1.97308383 2.54783107 3.41868289 4.35401687 5.13288243
3 B2 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893
0.49399919 0.49409180 0.66481821 0.99561452 1.11448164
1.25245521 1.26799379 1.35832227 1.46609281 1.55383770
1.97308383 2.54783107 3.41868289 4.35401687 5.13288243
4 A2 0.17085034 0.46293306 0.51138216 1.00301691 1.22954736
1.25156220 1.35435214 1.98623527 2.89079543 6.35879823
8.77463059
E(LUMO) : 0.00059045 au (symmetry 1)
- E(HOMO) : -0.32062059 au (symmetry 1)
------------------------------------------
gap : 0.32121104 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.330 0.401
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.945908279684
@ Nuclear repulsion: 1.363636363636
@ Electronic energy: -9.309544643320
@ Final gradient norm: 0.000000449252
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
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 0.9991 -0.0154 0.0079 0.0407 -0.0378 0.0477 0.0000
2 Li :s 0.0088 0.2473 0.0759 0.0200 0.0387 0.1223 0.0000
3 Li :s 0.0000 0.0642 10.8347 21.0530 -31.3034 32.5124 0.0000
4 Li :s -0.0285 0.3631 -18.3915 -41.2137 51.5564 -59.1878 -0.0000
5 Li :s 0.0011 0.0127 2.6192 4.5735 -4.9330 4.1202 0.0000
6 Li :pz -0.0193 0.1083 -0.0387 0.0002 -0.0383 0.0215 0.0000
7 Li :pz -0.0229 0.1184 0.3256 -2.0326 -2.1412 -3.1067 -0.0000
8 Li :pz -0.0009 0.0505 0.1122 -1.1296 -1.7762 -1.1024 -0.0000
9 Li :pz 0.0002 0.0030 -0.5519 1.2109 1.1718 0.6158 0.0000
10 Li :dxx 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 0.4099
11 Li :dyy 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 -0.4099
12 Li :dzz -0.0074 0.0133 0.0359 -0.3167 -0.1732 -0.2310 -0.0000
13 Li :dxx -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 -1.8391
14 Li :dyy -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 1.8391
15 Li :dzz 0.0039 -0.0096 -0.0281 0.7558 0.0635 -0.2791 0.0000
16 Li :dxx 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 0.9102
17 Li :dyy 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 -0.9102
18 Li :dzz 0.0037 -0.0261 2.1072 4.2731 -5.8261 7.8136 0.0000
19 Li :fxxz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 0.0140
20 Li :fyyz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 -0.0140
22 Li :fxxz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 -0.0410
23 Li :fyyz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 0.0410
24 Li :fzzz 0.0016 -0.0008 -0.0249 0.1593 0.1551 0.4119 0.0000
25 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 0.1399
26 Li :g500 0.0007 0.0007 -0.0148 0.0027 0.0250 -0.1203 -0.0000
27 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 0.1404
28 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 -0.1399
29 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 -0.1404
30 Li :g500 -0.0009 0.0019 0.0113 -0.0677 -0.0382 0.0053 -0.0000
31 H :s 0.0368 0.8440 -0.1196 -0.0911 -0.1117 0.1512 0.0000
32 H :s -0.0029 -0.0323 0.0140 -0.0402 -0.0422 -0.0663 -0.0000
33 H :s 0.0255 -0.1665 -0.2608 1.5486 1.5692 3.0668 0.0000
34 H :s -0.0095 -0.0047 -0.3461 0.9545 1.2988 -1.9410 -0.0000
35 H :pz -0.0005 0.0027 0.0093 -0.0071 -0.0215 0.0803 0.0000
36 H :pz -0.0042 -0.0224 -0.0329 0.0248 0.0805 -0.3136 -0.0000
37 H :pz -0.0117 -0.0068 0.0836 -0.4097 -0.4305 -0.6573 -0.0000
41 H :dxx -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 -0.0012
42 H :dyy -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 0.0012
43 H :dzz 0.0012 0.0064 -0.0019 0.0112 0.0090 0.0251 0.0000
44 H :fxxz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 0.0000
45 H :fyyz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 -0.0000
46 H :fzzz 0.0000 0.0010 0.0036 -0.0034 -0.0089 0.0282 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0688 0.0033 0.1696 0.0891 -0.0154
2 Li :s 0.2878 0.0447 0.2015 0.3399 -0.2143
3 Li :s 57.2049 19.5242 39.1270 -50.5617 39.0484
4 Li :s -97.4676 -17.1552 -68.1179 90.7948 -63.6219
5 Li :s 6.4289 0.7096 2.9179 -4.6472 3.0324
6 Li :pz -0.0307 -0.1065 0.0954 0.0107 0.0035
7 Li :pz 1.0931 6.0201 -11.1807 -3.0382 3.4206
8 Li :pz 0.1364 4.9019 1.8238 1.7229 0.9668
9 Li :pz -0.1115 -1.3081 -0.0327 -0.2556 -0.2725
10 Li :dxx 0.0350 -0.1651 0.1717 0.0997 0.5000
11 Li :dyy 0.0350 -0.1651 0.1717 0.0997 0.5000
12 Li :dzz -0.0437 0.5862 -2.4389 -1.5564 -0.2085
13 Li :dxx -0.3563 -0.0246 1.7905 0.0725 -2.8816
14 Li :dyy -0.3563 -0.0246 1.7905 0.0725 -2.8816
15 Li :dzz 0.9184 -0.9331 4.8637 5.1060 2.4946
16 Li :dxx 11.5072 1.8555 8.7754 -10.9230 8.3780
17 Li :dyy 11.5072 1.8555 8.7754 -10.9230 8.3780
18 Li :dzz 10.5900 3.6684 11.0213 -10.7189 7.1398
19 Li :fxxz -0.0729 -0.1948 0.7556 0.2011 -0.1673
20 Li :fyyz -0.0729 -0.1948 0.7556 0.2011 -0.1673
21 Li :fzzz 0.0136 -0.0445 -0.0984 -0.0646 0.0114
22 Li :fxxz -0.2171 -0.5462 1.8487 0.5888 -0.4191
23 Li :fyyz -0.2171 -0.5462 1.8487 0.5888 -0.4191
24 Li :fzzz -0.2011 -0.2883 1.9141 0.5783 -0.4472
25 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948
26 Li :g500 0.0698 -0.0709 0.0329 0.0482 0.3896
27 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211
28 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948
29 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211
30 Li :g500 -0.0304 0.1343 -0.5075 -0.4558 -0.1478
31 H :s 0.0055 -0.3037 -0.2049 0.2312 0.2353
32 H :s 0.0297 0.1446 -0.2677 -0.1158 0.0374
33 H :s -1.4390 -3.7553 13.6908 4.4248 -2.8632
34 H :s 1.3537 -8.6359 -18.3104 -8.6564 0.0865
35 H :pz -0.0250 0.1066 0.2438 0.0032 -0.0683
36 H :pz 0.0939 -0.3857 -0.9570 -0.0244 0.2776
37 H :pz 0.2835 1.2228 -2.7843 -0.8905 0.6709
40 H :dzz 0.0010 0.0014 -0.0108 0.0001 0.0037
41 H :dxx 0.0107 0.0254 -0.1006 -0.0241 0.0216
42 H :dyy 0.0107 0.0254 -0.1006 -0.0241 0.0216
43 H :dzz -0.0052 -0.0325 0.0593 0.0005 -0.0239
44 H :fxxz -0.0091 0.0387 0.0912 0.0039 -0.0240
45 H :fyyz -0.0091 0.0387 0.0912 0.0039 -0.0240
46 H :fzzz -0.0084 0.0415 0.0857 -0.0002 -0.0247
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000
2 Li :px 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 -0.0000
3 Li :px -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000
4 Li :px 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000
5 Li :dxz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000
6 Li :dxz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000
7 Li :dxz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000
8 Li :fxxx -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824
9 Li :fxyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473
10 Li :fxzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000
11 Li :fxxx 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633
12 Li :fxyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900
13 Li :fxzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000
14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067
15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201
16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000
17 H :px -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 0.0000
18 H :px 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 -0.0000
19 H :px 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 0.0000
21 H :dxz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000
22 H :fxxx -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005
23 H :fxyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016
24 H :fxzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000
Orbital 8 9 10
1 Li :px 0.3309 0.0378 -0.0367
2 Li :px -0.0353 -0.1465 -2.4079
3 Li :px 2.3524 0.0650 -0.0195
4 Li :px -0.6349 -0.0136 0.0027
5 Li :dxz -0.0290 3.0383 -0.8055
6 Li :dxz 0.1178 -11.6101 0.9864
7 Li :dxz 0.0116 1.4532 -0.1251
8 Li :fxxx 0.1573 0.0124 0.0047
9 Li :fxyy 0.1573 0.0124 0.0047
10 Li :fxzz 0.2379 -0.0901 -0.0651
11 Li :fxxx -0.4872 -0.0028 0.2908
12 Li :fxyy -0.4872 -0.0028 0.2908
13 Li :fxzz -0.5335 -0.0252 -0.4044
14 Li :g500 -0.0272 1.0530 -0.3160
15 Li :g500 -0.0272 1.0530 -0.3160
16 Li :g500 -0.0025 1.0847 -0.2261
17 H :px 0.0798 0.1808 1.1573
18 H :px -0.2848 -0.6255 -4.3154
19 H :px -0.0460 0.3991 3.9008
20 H :dxz -0.0066 0.0018 0.0117
21 H :dxz 0.0296 -0.0403 -0.0644
22 H :fxxx 0.0289 0.0647 0.4255
23 H :fxyy 0.0289 0.0647 0.4255
24 H :fxzz 0.0321 0.0709 0.4282
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000
2 Li :py 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 0.0000
3 Li :py -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000
4 Li :py 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000
5 Li :dyz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000
6 Li :dyz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000
7 Li :dyz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000
8 Li :fxxy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473
9 Li :fyyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824
10 Li :fyzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000
11 Li :fxxy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900
12 Li :fyyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633
13 Li :fyzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000
14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201
15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067
16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000
17 H :py -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 -0.0000
18 H :py 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 0.0000
19 H :py 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 -0.0000
21 H :dyz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000
22 H :fxxy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016
23 H :fyyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005
24 H :fyzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000
Orbital 8 9 10
1 Li :py 0.3309 0.0378 -0.0367
2 Li :py -0.0353 -0.1465 -2.4079
3 Li :py 2.3524 0.0650 -0.0195
4 Li :py -0.6349 -0.0136 0.0027
5 Li :dyz -0.0290 3.0383 -0.8055
6 Li :dyz 0.1178 -11.6101 0.9864
7 Li :dyz 0.0116 1.4532 -0.1251
8 Li :fxxy 0.1573 0.0124 0.0047
9 Li :fyyy 0.1573 0.0124 0.0047
10 Li :fyzz 0.2379 -0.0901 -0.0651
11 Li :fxxy -0.4872 -0.0028 0.2908
12 Li :fyyy -0.4872 -0.0028 0.2908
13 Li :fyzz -0.5335 -0.0252 -0.4044
14 Li :g500 -0.0272 1.0530 -0.3160
15 Li :g500 -0.0272 1.0530 -0.3160
16 Li :g500 -0.0025 1.0847 -0.2261
17 H :py 0.0798 0.1808 1.1573
18 H :py -0.2848 -0.6255 -4.3154
19 H :py -0.0460 0.3991 3.9008
20 H :dyz -0.0066 0.0018 0.0117
21 H :dyz 0.0296 -0.0403 -0.0644
22 H :fxxy 0.0289 0.0647 0.4255
23 H :fyyy 0.0289 0.0647 0.4255
24 H :fyzz 0.0321 0.0709 0.4282
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8198 -1.6718 -0.8685 3.0839 -0.0160 0.0000 0.2696
2 Li :dxy 3.6783 7.7377 4.0309 -11.4947 0.2371 -0.0000 -0.8735
3 Li :dxy -1.8204 -1.6362 -0.7831 1.4367 -0.0303 0.0000 0.0918
4 Li :fxyz -0.0279 0.1789 -0.3933 -0.1417 -0.1055 -0.0000 1.6404
5 Li :fxyz 0.0819 -0.6195 1.1402 0.0811 0.1529 0.0000 -1.0258
6 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 0.2887 0.0680
7 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 -0.2887 0.0680
8 Li :g500 -0.2808 -0.5676 -0.3434 1.0827 0.6767 0.0000 0.1936
9 H :dxy -0.0006 0.0013 -0.0041 0.0018 0.0278 0.0000 0.0163
10 H :dxy 0.0024 -0.0120 0.0380 -0.0017 -0.1909 0.0000 -0.1083
11 H :fxyz -0.0000 0.0050 -0.0080 -0.0037 0.0130 -0.0000 0.0203
Orbital 8 9 10
1 Li :dxy -0.8174 0.4374 0.1177
2 Li :dxy 9.8929 -0.3676 0.6361
3 Li :dxy -0.9545 0.0277 -0.0548
4 Li :fxyz -0.0079 0.8109 0.2645
5 Li :fxyz -0.0037 -0.2348 -0.1663
6 Li :g500 -1.0926 -0.0122 -0.0827
7 Li :g500 -1.0926 -0.0122 -0.0827
8 Li :g500 -1.1008 0.3959 -0.0497
9 H :dxy -0.0031 0.1629 -0.0779
10 H :dxy 0.0243 -1.5223 -0.1088
11 H :fxyz 0.0068 -0.0029 1.0218
Total CPU time used in SIRIUS : 1.43 seconds
Total wall time used in SIRIUS : 0.43 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
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 -2.4186
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 : -7.9760143635214966
Iter. 1: Coupled cluster CC2 energy : -7.9760118540570168
Iter. 2: Coupled cluster CC2 energy : -7.9760730866022129
Iter. 3: Coupled cluster CC2 energy : -7.9760753559778781
Iter. 4: Coupled cluster CC2 energy : -7.9760742228671333
Iter. 5: Coupled cluster CC2 energy : -7.9760744355635076
Iter. 6: Coupled cluster CC2 energy : -7.9760744896583660
Iter. 7: Coupled cluster CC2 energy : -7.9760744809626445
CC2 energy converged to within 0.10D-07 is -7.976074480963
Final 2-norm of the CC vector function: 1.68044521D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9459082797
Total MP2 energy: -7.9760143635
Total CC2 energy: -7.9760744810
+--------------------------------------------+
! 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 0.1575271139 4.2865308211
2 0.2421625700 6.5895787323
3 0.2595382054 7.0623938246
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.818547367015858
@@ 1 2 -7.733911911009239
@@ 1 3 -7.716536275552450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3018 %
Double Excitation Contribution : 3.6982 %
||T1||/||T2|| : 5.1029
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 | | 0.826922 |
| 1 1 | 3 1 | 3 | | 0.478351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064674 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.088593 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060188 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.062761 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045116 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7867 %
Double Excitation Contribution : 4.2133 %
||T1||/||T2|| : 4.7681
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 | | 0.196790 |
| 1 1 | 2 1 | 2 | | 0.902587 |
| 1 1 | 6 1 | 6 | | -0.211971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081456 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058320 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047564 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.076047 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086271 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.061107 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.044953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0592 %
Double Excitation Contribution : 3.9408 %
||T1||/||T2|| : 4.9371
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 | | -0.483786 |
| 1 1 | 2 1 | 2 | | 0.263637 |
| 1 1 | 3 1 | 3 | | 0.766060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049887 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.047012 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040982 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.040553 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061267 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.053567 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062697 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.071596 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039703
--------------------------
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 0.1394006445 3.7932844976
2 0.2259346150 6.1479936160
3 0.2548420490 6.9346049090
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.836673836425068
@@ 1 2 -7.750139865929646
@@ 1 3 -7.721232431932745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5046 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4954 %
||T1||/||T2|| : 14.1719
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 | | 0.784557 |
| 1 1 | 3 1 | 3 | | 0.513164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017280 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025867 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024276 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021481 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018480 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.015103 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.017158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2687 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7313 %
||T1||/||T2|| : 11.6511
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 | | 0.855142 |
| 1 1 | 4 1 | 4 | | -0.275070 |
| 1 1 | 6 1 | 6 | | -0.215266 |
| 1 1 | 7 1 | 7 | | 0.286760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035248 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025965 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026907 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031513 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027722 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.021632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8862 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1138 %
||T1||/||T2|| : 9.4223
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 | | -0.584883 |
| 1 1 | 3 1 | 3 | | 0.724229 |
| 1 1 | 6 1 | 6 | | 0.248605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053516 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030264 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034457 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.022150 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025118 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.027566 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025276 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021108
*******************************************************************************
--------------------------
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 0.1938107582 5.2738590053
2 0.2723792516 7.4118164651
3 0.3193021066 8.6886523011
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.782263722767969
@@ 2 2 -7.703695229398464
@@ 2 3 -7.656772374384757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6472 %
Double Excitation Contribution : 4.3528 %
||T1||/||T2|| : 4.6876
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 | | 0.752697 |
| 2 1 | 2 1 | 2 | | -0.569895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065006 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043571 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.054111 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064833 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061455 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047421 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048463 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042022 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6239 %
Double Excitation Contribution : 4.3761 %
||T1||/||T2|| : 4.6746
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 | | 0.612324 |
| 2 1 | 2 1 | 2 | | 0.710912 |
| 2 1 | 4 1 | 4 | | 0.259224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056845 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051374 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.056293 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060503 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.045016 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.054346 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.053571 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055075 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057049 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9460 %
Double Excitation Contribution : 4.0540 %
||T1||/||T2|| : 4.8649
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 | | 0.948211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060874 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.055767 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.053364 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.072577 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.086575 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061192 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040269
*******************************************************************************
--------------------------
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 0.1726426654 4.6978458989
2 0.2643062674 7.1921393926
3 0.3090934659 8.4108610573
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.803431815574447
@@ 2 2 -7.711768213515359
@@ 2 3 -7.666981015066114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5300 %
||T1||/||T2|| : 13.6990
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 | | 0.647670 |
| 2 1 | 2 1 | 2 | | -0.623415 |
| 2 1 | 3 1 | 3 | | 0.314599 |
| 2 1 | 4 1 | 4 | | -0.252656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019566 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015270 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.017353 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021046 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023270 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018091 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015121 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0403 %
||T1||/||T2|| : 9.7535
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 | | 0.747657 |
| 2 1 | 2 1 | 2 | | 0.544564 |
| 2 1 | 3 1 | 3 | | -0.207979 |
| 2 1 | 4 1 | 4 | | 0.271165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032933 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024678 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029727 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034138 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037330 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028088 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
||T1||/||T2|| : 10.8931
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 | | 0.407033 |
| 2 1 | 3 1 | 3 | | 0.883124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019527 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020504 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031021 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019367 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.026771 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029164 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029648 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026393 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018283
*******************************************************************************
--------------------------
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 0.1938107582 5.2738590053
2 0.2723792516 7.4118164651
3 0.3193021066 8.6886523011
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.782263722767968
@@ 3 2 -7.703695229398466
@@ 3 3 -7.656772374384748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6472 %
Double Excitation Contribution : 4.3528 %
||T1||/||T2|| : 4.6876
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 | | 0.752697 |
| 3 1 | 2 1 | 2 | | -0.569895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065006 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043571 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.054111 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064833 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061455 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047421 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048463 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042022 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6239 %
Double Excitation Contribution : 4.3761 %
||T1||/||T2|| : 4.6746
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 | | 0.612324 |
| 3 1 | 2 1 | 2 | | 0.710912 |
| 3 1 | 4 1 | 4 | | 0.259224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056845 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051374 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.056293 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060503 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.045016 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.054346 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.053571 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055075 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057049 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9460 %
Double Excitation Contribution : 4.0540 %
||T1||/||T2|| : 4.8649
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 | | 0.948211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060874 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.055767 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.053364 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.072577 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.086575 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061192 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040269
*******************************************************************************
--------------------------
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 0.1726426654 4.6978458989
2 0.2643062674 7.1921393926
3 0.3090934659 8.4108610573
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.803431815574447
@@ 3 2 -7.711768213515362
@@ 3 3 -7.666981015066107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5300 %
||T1||/||T2|| : 13.6990
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 | | 0.647670 |
| 3 1 | 2 1 | 2 | | -0.623415 |
| 3 1 | 3 1 | 3 | | 0.314599 |
| 3 1 | 4 1 | 4 | | -0.252656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019566 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015270 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.017353 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021046 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023270 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018091 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015121 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9597 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0403 %
||T1||/||T2|| : 9.7535
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 | | 0.747657 |
| 3 1 | 2 1 | 2 | | 0.544564 |
| 3 1 | 3 1 | 3 | | -0.207979 |
| 3 1 | 4 1 | 4 | | 0.271165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032933 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024678 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029727 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034138 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037330 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028088 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
||T1||/||T2|| : 10.8931
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 | | 0.407033 |
| 3 1 | 3 1 | 3 | | 0.883124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019527 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020504 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031021 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019367 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.026771 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029164 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029648 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026393 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018283
*******************************************************************************
--------------------------
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 0.3164662168 8.6114838151
2 0.5766368054 15.6910856606
3 0.5990830003 16.3018776957
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.659608264153677
@@ 4 2 -7.399437675589071
@@ 4 3 -7.376991480628527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6531 %
Double Excitation Contribution : 4.3469 %
||T1||/||T2|| : 4.6909
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 | | 0.967204 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076726 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.053916 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.065057 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.081787 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.076934 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.061038 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043701 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.045476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1937 %
Double Excitation Contribution : 4.8063 %
||T1||/||T2|| : 4.4504
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 | | 0.790729 |
| 4 1 | 3 1 | 3 | | 0.546828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044572 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057825 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.052436 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.058563 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7680 %
Double Excitation Contribution : 4.2320 %
||T1||/||T2|| : 4.7570
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 | | -0.563345 |
| 4 1 | 3 1 | 3 | | 0.796222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.041617 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.046888 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042450 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.042957 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046065 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.054009 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059086 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.045177 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | 676 | -0.041181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041144
*******************************************************************************
--------------------------
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 0.3172999331 8.6341703906
2 0.5761606693 15.6781293387
3 0.5980555848 16.2739202977
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.658774547819460
@@ 4 2 -7.399913811672576
@@ 4 3 -7.378018896133956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1224 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8776 %
||T1||/||T2|| : 10.6275
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 | | 0.983534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.034203 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.025137 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.029905 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.035593 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038347 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.029414 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022121 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.022525 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.019672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2282 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7718 %
||T1||/||T2|| : 11.3385
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 | | 0.737044 |
| 4 1 | 3 1 | 3 | | 0.646808 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024333 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.021134 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025534 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024775 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019266 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018442 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2079 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7921 %
||T1||/||T2|| : 11.1913
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 | | -0.656931 |
| 4 1 | 3 1 | 3 | | 0.744524 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023714 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.020719 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024688 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024410 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018810 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021865 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019487 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.022016 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023665 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017800
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 : -7.9760744809626445
Iter. 1: Coupled cluster CCSD energy : -7.9809130615661870
Iter. 2: Coupled cluster CCSD energy : -7.9835410848995041
Iter. 3: Coupled cluster CCSD energy : -7.9836039880345924
Iter. 4: Coupled cluster CCSD energy : -7.9836332341426832
Iter. 5: Coupled cluster CCSD energy : -7.9836403222449865
Iter. 6: Coupled cluster CCSD energy : -7.9836399612567641
Iter. 7: Coupled cluster CCSD energy : -7.9836401657293576
Iter. 8: Coupled cluster CCSD energy : -7.9836411768332374
Iter. 9: Coupled cluster CCSD energy : -7.9836411302863270
Iter. 10: Coupled cluster CCSD energy : -7.9836411080712075
Iter. 11: Coupled cluster CCSD energy : -7.9836411067572666
CCSD energy converged to within 0.10D-07 is -7.983641106757
Final 2-norm of the CC vector function: 1.14338569D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9459082797
Total RSTAR energy: -7.9760744810
Total CCSD energy: -7.9836411068
+--------------------------------------------+
! 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 0.1485732948 4.0428850078
2 0.2347889959 6.3889335761
3 0.2536311224 6.9016539197
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.835067811968982
@@ 1 2 -7.748852110841901
@@ 1 3 -7.730009984338341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4991 %
Double Excitation Contribution : 8.5009 %
||T1||/||T2|| : 3.2808
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 | | 0.800571 |
| 1 1 | 3 1 | 3 | | 0.473545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5344 %
Double Excitation Contribution : 8.4656 %
||T1||/||T2|| : 3.2882
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 | | 0.888024 |
| 1 1 | 6 1 | 6 | | -0.210444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4485 %
Double Excitation Contribution : 7.5515 %
||T1||/||T2|| : 3.4989
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 | | -0.498432 |
| 1 1 | 2 1 | 2 | | 0.220163 |
| 1 1 | 3 1 | 3 | | 0.745306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.054960
--------------------------
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 0.1360093794 3.7010034801
2 0.2211555046 6.0179474071
3 0.2496670977 6.7937873213
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847631727315980
@@ 1 2 -7.762485602108406
@@ 1 3 -7.733974009014687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7880 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
||T1||/||T2|| : 9.0283
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 | | 0.790223 |
| 1 1 | 3 1 | 3 | | 0.512091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
||T1||/||T2|| : 7.7195
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 | | 0.864686 |
| 1 1 | 4 1 | 4 | | -0.269122 |
| 1 1 | 6 1 | 6 | | -0.217045 |
| 1 1 | 7 1 | 7 | | 0.278793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0670 %
||T1||/||T2|| : 6.8833
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 | | -0.579915 |
| 1 1 | 3 1 | 3 | | 0.725541 |
| 1 1 | 6 1 | 6 | | 0.244368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
*******************************************************************************
--------------------------
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 0.1850765351 5.0361887039
2 0.2659436577 7.2366950468
3 0.3107058609 8.4547365583
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.798564571692940
@@ 2 2 -7.717697449097389
@@ 2 3 -7.672935245817352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 2 1 | 2 1 | 2 | | -0.565192 |
| 2 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 2 1 | 2 1 | 2 | | 0.679818 |
| 2 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.920949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
*******************************************************************************
--------------------------
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 0.1672157206 4.5501712202
2 0.2590070868 7.0479413518
3 0.3016822462 8.2091915104
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.816425386119815
@@ 2 2 -7.724634019966560
@@ 2 3 -7.681958860567596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 2 1 | 2 1 | 2 | | -0.620765 |
| 2 1 | 3 1 | 3 | | 0.306115 |
| 2 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 2 1 | 2 1 | 2 | | 0.554523 |
| 2 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0090 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
||T1||/||T2|| : 7.0162
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 | | 0.382029 |
| 2 1 | 3 1 | 3 | | 0.887334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
*******************************************************************************
--------------------------
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 0.1850765351 5.0361887039
2 0.2659436577 7.2366950468
3 0.3107058609 8.4547365583
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.798564571692942
@@ 3 2 -7.717697449097384
@@ 3 3 -7.672935245817360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 3 1 | 2 1 | 2 | | -0.565192 |
| 3 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 3 1 | 2 1 | 2 | | 0.679818 |
| 3 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.920949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
*******************************************************************************
--------------------------
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 0.1672157206 4.5501712202
2 0.2590070868 7.0479413518
3 0.3016822462 8.2091915104
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.816425386119815
@@ 3 2 -7.724634019966558
@@ 3 3 -7.681958860567600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 3 1 | 2 1 | 2 | | -0.620765 |
| 3 1 | 3 1 | 3 | | 0.306115 |
| 3 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 3 1 | 2 1 | 2 | | 0.554523 |
| 3 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0090 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
||T1||/||T2|| : 7.0162
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 | | 0.382029 |
| 3 1 | 3 1 | 3 | | 0.887334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
*******************************************************************************
--------------------------
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 0.3090195872 8.4088507166
2 0.5564317323 15.1412776538
3 0.5860478383 15.9471728932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.674621519524251
@@ 4 2 -7.427209374472944
@@ 4 3 -7.397593268463478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5088 %
Double Excitation Contribution : 8.4912 %
||T1||/||T2|| : 3.2828
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 | | 0.945348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191320
Printed all double excitations greater than 0.058279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7349 %
Double Excitation Contribution : 31.2651 %
||T1||/||T2|| : 1.4827
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 | | 0.525778 |
| 4 1 | 3 1 | 3 | | 0.617719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
Printed all single excitations greater than 0.165813
Printed all double excitations greater than 0.111830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3413 %
Double Excitation Contribution : 15.6587 %
||T1||/||T2|| : 2.3208
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 | | -0.789707 |
| 4 1 | 3 1 | 3 | | 0.464532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.183675
Printed all double excitations greater than 0.079142
*******************************************************************************
--------------------------
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 0.3088771058 8.4049735994
2 0.5677841584 15.4501928812
3 0.5888493598 16.0234061702
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.674764000964686
@@ 4 2 -7.415856948405227
@@ 4 3 -7.394791746997365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
||T1||/||T2|| : 6.8110
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 | | 0.977078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9921 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
||T1||/||T2|| : 6.9860
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 | | 0.742104 |
| 4 1 | 3 1 | 3 | | 0.630910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8784 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1216 %
||T1||/||T2|| : 6.7922
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 | | -0.639932 |
| 4 1 | 3 1 | 3 | | 0.750152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029131
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 : -7.9836411067572666
Iter. 1: Coupled cluster CC3 energy : -7.9836411134935368
CC3 energy converged to within 0.10D-07 is -7.983641113494
Final 2-norm of the CC vector function: 3.30626392D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9459082797
Total RSTAR energy: -7.9836411068
Total CC3 energy: -7.9836411135
+--------------------------------------------+
! 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= 0.253631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1485733037 4.0428852502
2 0.2347889919 6.3889334671
3 0.2536311273 6.9016540533
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.835067809798574
@@ 1 2 -7.748852121583323
@@ 1 3 -7.730009986166700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4991 %
Double Excitation Contribution : 8.5009 %
||T1||/||T2|| : 3.2808
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 | | 0.800571 |
| 1 1 | 3 1 | 3 | | 0.473545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5344 %
Double Excitation Contribution : 8.4656 %
||T1||/||T2|| : 3.2882
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 | | 0.888024 |
| 1 1 | 6 1 | 6 | | -0.210444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4485 %
Double Excitation Contribution : 7.5515 %
||T1||/||T2|| : 3.4989
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 | | -0.498432 |
| 1 1 | 2 1 | 2 | | 0.220163 |
| 1 1 | 3 1 | 3 | | 0.745306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.054960
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= 0.253631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148573 4.042885
2 0.234789 6.388933
3 0.253631 6.901654
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 -7.730009986166557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4991 %
Double Excitation Contribution : 8.5009 %
||T1||/||T2|| : 3.2808
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 | | 0.800571 |
| 1 1 | 3 1 | 3 | | 0.473545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5344 %
Double Excitation Contribution : 8.4656 %
||T1||/||T2|| : 3.2882
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 | | 0.888024 |
| 1 1 | 6 1 | 6 | | -0.210444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4485 %
Double Excitation Contribution : 7.5515 %
||T1||/||T2|| : 3.4989
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 | | -0.498432 |
| 1 1 | 2 1 | 2 | | 0.220163 |
| 1 1 | 3 1 | 3 | | 0.745306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.054960
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= 0.234789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148573 4.042885
2 0.234789 6.388933
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 -7.748852121583151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4991 %
Double Excitation Contribution : 8.5009 %
||T1||/||T2|| : 3.2808
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 | | 0.800571 |
| 1 1 | 3 1 | 3 | | 0.473545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5344 %
Double Excitation Contribution : 8.4656 %
||T1||/||T2|| : 3.2882
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 | | 0.888024 |
| 1 1 | 6 1 | 6 | | -0.210444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058191
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148573 4.042885
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 -7.835067809798549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4991 %
Double Excitation Contribution : 8.5009 %
||T1||/||T2|| : 3.2808
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 | | 0.800571 |
| 1 1 | 3 1 | 3 | | 0.473545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058313
--------------------------
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= 0.249667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1360093722 3.7010032839
2 0.2211555128 6.0179476297
3 0.2496670985 6.7937873417
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847631741265022
@@ 1 2 -7.762485600664649
@@ 1 3 -7.733974015001224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7880 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
||T1||/||T2|| : 9.0283
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 | | 0.790223 |
| 1 1 | 3 1 | 3 | | 0.512091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
||T1||/||T2|| : 7.7195
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 | | 0.864686 |
| 1 1 | 4 1 | 4 | | -0.269122 |
| 1 1 | 6 1 | 6 | | -0.217045 |
| 1 1 | 7 1 | 7 | | 0.278793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0670 %
||T1||/||T2|| : 6.8833
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 | | -0.579915 |
| 1 1 | 3 1 | 3 | | 0.725541 |
| 1 1 | 6 1 | 6 | | 0.244368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
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= 0.249667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136009 3.701003
2 0.221156 6.017948
3 0.249667 6.793787
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 -7.733974015001215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7880 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
||T1||/||T2|| : 9.0283
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 | | 0.790223 |
| 1 1 | 3 1 | 3 | | 0.512091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
||T1||/||T2|| : 7.7195
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 | | 0.864686 |
| 1 1 | 4 1 | 4 | | -0.269122 |
| 1 1 | 6 1 | 6 | | -0.217045 |
| 1 1 | 7 1 | 7 | | 0.278793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0670 %
||T1||/||T2|| : 6.8833
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 | | -0.579915 |
| 1 1 | 3 1 | 3 | | 0.725541 |
| 1 1 | 6 1 | 6 | | 0.244368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
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= 0.221156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136009 3.701003
2 0.221156 6.017948
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 -7.762485600664593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7880 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
||T1||/||T2|| : 9.0283
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 | | 0.790223 |
| 1 1 | 3 1 | 3 | | 0.512091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
||T1||/||T2|| : 7.7195
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 | | 0.864686 |
| 1 1 | 4 1 | 4 | | -0.269122 |
| 1 1 | 6 1 | 6 | | -0.217045 |
| 1 1 | 7 1 | 7 | | 0.278793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025694
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136009 3.701003
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 -7.847631741265022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7880 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
||T1||/||T2|| : 9.0283
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 | | 0.790223 |
| 1 1 | 3 1 | 3 | | 0.512091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022018
*******************************************************************************
--------------------------
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= 0.310706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1850765358 5.0361887226
2 0.2659436581 7.2366950590
3 0.3107058606 8.4547365490
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.798564577739993
@@ 2 2 -7.717697455384052
@@ 2 3 -7.672935252897208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 2 1 | 2 1 | 2 | | -0.565192 |
| 2 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 2 1 | 2 1 | 2 | | 0.679818 |
| 2 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.920949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
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= 0.310706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185077 5.036189
2 0.265944 7.236695
3 0.310706 8.454737
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 -7.672935252897206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 2 1 | 2 1 | 2 | | -0.565192 |
| 2 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 2 1 | 2 1 | 2 | | 0.679818 |
| 2 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.920949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
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= 0.265944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185077 5.036189
2 0.265944 7.236695
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 -7.717697455384052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 2 1 | 2 1 | 2 | | -0.565192 |
| 2 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 2 1 | 2 1 | 2 | | 0.679818 |
| 2 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185077 5.036189
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 -7.798564577739993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 2 1 | 2 1 | 2 | | -0.565192 |
| 2 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
*******************************************************************************
--------------------------
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= 0.301682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672157225 4.5501712699
2 0.2590070880 7.0479413846
3 0.3016822487 8.2091915795
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.816425391028839
@@ 2 2 -7.724634025495749
@@ 2 3 -7.681958864764095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 2 1 | 2 1 | 2 | | -0.620765 |
| 2 1 | 3 1 | 3 | | 0.306115 |
| 2 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 2 1 | 2 1 | 2 | | 0.554523 |
| 2 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0090 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
||T1||/||T2|| : 7.0162
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 | | 0.382029 |
| 2 1 | 3 1 | 3 | | 0.887334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
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= 0.301682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167216 4.550171
2 0.259007 7.047941
3 0.301682 8.209192
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 -7.681958864764095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 2 1 | 2 1 | 2 | | -0.620765 |
| 2 1 | 3 1 | 3 | | 0.306115 |
| 2 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 2 1 | 2 1 | 2 | | 0.554523 |
| 2 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0090 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
||T1||/||T2|| : 7.0162
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 | | 0.382029 |
| 2 1 | 3 1 | 3 | | 0.887334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
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= 0.259007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167216 4.550171
2 0.259007 7.047941
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 -7.724634025495748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 2 1 | 2 1 | 2 | | -0.620765 |
| 2 1 | 3 1 | 3 | | 0.306115 |
| 2 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 2 1 | 2 1 | 2 | | 0.554523 |
| 2 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167216 4.550171
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 -7.816425391028839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 2 1 | 2 1 | 2 | | -0.620765 |
| 2 1 | 3 1 | 3 | | 0.306115 |
| 2 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
*******************************************************************************
--------------------------
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= 0.310706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1850765358 5.0361887226
2 0.2659436581 7.2366950590
3 0.3107058606 8.4547365490
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.798564577739994
@@ 3 2 -7.717697455384052
@@ 3 3 -7.672935252897229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 3 1 | 2 1 | 2 | | -0.565192 |
| 3 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 3 1 | 2 1 | 2 | | 0.679818 |
| 3 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.920949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
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= 0.310706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185077 5.036189
2 0.265944 7.236695
3 0.310706 8.454737
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 -7.672935252897229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 3 1 | 2 1 | 2 | | -0.565192 |
| 3 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 3 1 | 2 1 | 2 | | 0.679818 |
| 3 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.920949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
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= 0.265944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185077 5.036189
2 0.265944 7.236695
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 -7.717697455384051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 3 1 | 2 1 | 2 | | -0.565192 |
| 3 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7294 %
Double Excitation Contribution : 8.2706 %
||T1||/||T2|| : 3.3303
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 | | 0.616876 |
| 3 1 | 2 1 | 2 | | 0.679818 |
| 3 1 | 4 1 | 4 | | 0.256124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185077 5.036189
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 -7.798564577739993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0670 %
Double Excitation Contribution : 8.9330 %
||T1||/||T2|| : 3.1929
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 | | 0.722815 |
| 3 1 | 2 1 | 2 | | -0.565192 |
| 3 1 | 3 1 | 3 | | 0.201180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
*******************************************************************************
--------------------------
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= 0.301682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672157225 4.5501712699
2 0.2590070880 7.0479413846
3 0.3016822487 8.2091915795
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.816425391028839
@@ 3 2 -7.724634025495748
@@ 3 3 -7.681958864764112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 3 1 | 2 1 | 2 | | -0.620765 |
| 3 1 | 3 1 | 3 | | 0.306115 |
| 3 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 3 1 | 2 1 | 2 | | 0.554523 |
| 3 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0090 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
||T1||/||T2|| : 7.0162
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 | | 0.382029 |
| 3 1 | 3 1 | 3 | | 0.887334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
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= 0.301682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167216 4.550171
2 0.259007 7.047941
3 0.301682 8.209192
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 -7.681958864764112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 3 1 | 2 1 | 2 | | -0.620765 |
| 3 1 | 3 1 | 3 | | 0.306115 |
| 3 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 3 1 | 2 1 | 2 | | 0.554523 |
| 3 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0090 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
||T1||/||T2|| : 7.0162
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 | | 0.382029 |
| 3 1 | 3 1 | 3 | | 0.887334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
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= 0.259007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167216 4.550171
2 0.259007 7.047941
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 -7.724634025495748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 3 1 | 2 1 | 2 | | -0.620765 |
| 3 1 | 3 1 | 3 | | 0.306115 |
| 3 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
||T1||/||T2|| : 6.9671
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 | | 0.735606 |
| 3 1 | 2 1 | 2 | | 0.554523 |
| 3 1 | 4 1 | 4 | | 0.276049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167216 4.550171
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 -7.816425391028839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
||T1||/||T2|| : 7.9833
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 | | 0.651163 |
| 3 1 | 2 1 | 2 | | -0.620765 |
| 3 1 | 3 1 | 3 | | 0.306115 |
| 3 1 | 4 1 | 4 | | -0.245800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
*******************************************************************************
--------------------------
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= 0.586048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3090195875 8.4088507238
2 0.5564317346 15.1412777167
3 0.5860478392 15.9471729188
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.674621525997101
@@ 4 2 -7.427209378898888
@@ 4 3 -7.397593274259008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5088 %
Double Excitation Contribution : 8.4912 %
||T1||/||T2|| : 3.2828
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 | | 0.945348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191320
Printed all double excitations greater than 0.058279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7349 %
Double Excitation Contribution : 31.2651 %
||T1||/||T2|| : 1.4827
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 | | 0.525778 |
| 4 1 | 3 1 | 3 | | 0.617719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
Printed all single excitations greater than 0.165813
Printed all double excitations greater than 0.111830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3413 %
Double Excitation Contribution : 15.6587 %
||T1||/||T2|| : 2.3208
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 | | -0.789707 |
| 4 1 | 3 1 | 3 | | 0.464533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.183675
Printed all double excitations greater than 0.079142
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= 0.586048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309020 8.408851
2 0.556432 15.141278
3 0.586048 15.947173
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 -7.397593274259007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5088 %
Double Excitation Contribution : 8.4912 %
||T1||/||T2|| : 3.2828
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 | | 0.945348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191320
Printed all double excitations greater than 0.058279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7349 %
Double Excitation Contribution : 31.2651 %
||T1||/||T2|| : 1.4827
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 | | 0.525778 |
| 4 1 | 3 1 | 3 | | 0.617719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
Printed all single excitations greater than 0.165813
Printed all double excitations greater than 0.111830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3413 %
Double Excitation Contribution : 15.6587 %
||T1||/||T2|| : 2.3208
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 | | -0.789707 |
| 4 1 | 3 1 | 3 | | 0.464533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.183675
Printed all double excitations greater than 0.079142
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= 0.556432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309020 8.408851
2 0.556432 15.141278
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 -7.427209378898888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5088 %
Double Excitation Contribution : 8.4912 %
||T1||/||T2|| : 3.2828
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 | | 0.945348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191320
Printed all double excitations greater than 0.058279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7349 %
Double Excitation Contribution : 31.2651 %
||T1||/||T2|| : 1.4827
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 | | 0.525778 |
| 4 1 | 3 1 | 3 | | 0.617719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8764
Printed all single excitations greater than 0.165813
Printed all double excitations greater than 0.111830
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309020 8.408851
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 -7.674621525997101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5088 %
Double Excitation Contribution : 8.4912 %
||T1||/||T2|| : 3.2828
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 | | 0.945348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191320
Printed all double excitations greater than 0.058279
*******************************************************************************
--------------------------
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= 0.588849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088771074 8.4049736431
2 0.5677841606 15.4501929430
3 0.5888493622 16.0234062358
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.674764006094834
@@ 4 2 -7.415856952873586
@@ 4 3 -7.394791751324001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
||T1||/||T2|| : 6.8110
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 | | 0.977078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9921 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
||T1||/||T2|| : 6.9860
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 | | 0.742104 |
| 4 1 | 3 1 | 3 | | 0.630910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8784 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1216 %
||T1||/||T2|| : 6.7922
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 | | -0.639932 |
| 4 1 | 3 1 | 3 | | 0.750152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029131
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= 0.588849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308877 8.404974
2 0.567784 15.450193
3 0.588849 16.023406
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 -7.394791751324001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
||T1||/||T2|| : 6.8110
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 | | 0.977078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9921 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
||T1||/||T2|| : 6.9860
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 | | 0.742104 |
| 4 1 | 3 1 | 3 | | 0.630910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8784 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1216 %
||T1||/||T2|| : 6.7922
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 | | -0.639932 |
| 4 1 | 3 1 | 3 | | 0.750152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029131
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= 0.567784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308877 8.404974
2 0.567784 15.450193
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 -7.415856952873590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
||T1||/||T2|| : 6.8110
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 | | 0.977078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9921 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
||T1||/||T2|| : 6.9860
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 | | 0.742104 |
| 4 1 | 3 1 | 3 | | 0.630910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028340
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308877 8.404974
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 -7.674764006094834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
||T1||/||T2|| : 6.8110
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 | | 0.977078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029053
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9459082797
Total MP2 energy: -7.9760143635
Total CC2 energy: -7.9760744810
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1575271 | 4.28653 | 34573.205 | 96.30 |
| ^1A1 | 2 | 0.2421626 | 6.58958 | 53148.540 | 95.79 |
| ^1A1 | 3 | 0.2595382 | 7.06239 | 56962.051 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1394006 | 3.79328 | 30594.905 | 99.50 |
| ^3A1 | 2 | 0.2259346 | 6.14799 | 49586.916 | 99.27 |
| ^3A1 | 3 | 0.2548420 | 6.93460 | 55931.364 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1938108 | 5.27386 | 42536.544 | 95.65 |
| ^1B1 | 2 | 0.2723793 | 7.41182 | 59780.335 | 95.62 |
| ^1B1 | 3 | 0.3193021 | 8.68865 | 70078.711 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1726427 | 4.69785 | 37890.685 | 99.47 |
| ^3B1 | 2 | 0.2643063 | 7.19214 | 58008.520 | 98.96 |
| ^3B1 | 3 | 0.3090935 | 8.41086 | 67838.174 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1938108 | 5.27386 | 42536.544 | 95.65 |
| ^1B2 | 2 | 0.2723793 | 7.41182 | 59780.335 | 95.62 |
| ^1B2 | 3 | 0.3193021 | 8.68865 | 70078.711 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1726427 | 4.69785 | 37890.685 | 99.47 |
| ^3B2 | 2 | 0.2643063 | 7.19214 | 58008.520 | 98.96 |
| ^3B2 | 3 | 0.3090935 | 8.41086 | 67838.174 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3164662 | 8.61148 | 69456.306 | 95.65 |
| ^1A2 | 2 | 0.5766368 | 15.69109 | 126557.149 | 95.19 |
| ^1A2 | 3 | 0.5990830 | 16.30188 | 131483.519 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3172999 | 8.63417 | 69639.285 | 99.12 |
| ^3A2 | 2 | 0.5761607 | 15.67813 | 126452.649 | 99.23 |
| ^3A2 | 3 | 0.5980556 | 16.27392 | 131258.028 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8185473670
2 ^1A1 -7.7339119110
3 ^1A1 -7.7165362756
1 ^3A1 -7.8366738364
2 ^3A1 -7.7501398659
3 ^3A1 -7.7212324319
1 ^1B1 -7.7822637228
2 ^1B1 -7.7036952294
3 ^1B1 -7.6567723744
1 ^3B1 -7.8034318156
2 ^3B1 -7.7117682135
3 ^3B1 -7.6669810151
1 ^1B2 -7.7822637228
2 ^1B2 -7.7036952294
3 ^1B2 -7.6567723744
1 ^3B2 -7.8034318156
2 ^3B2 -7.7117682135
3 ^3B2 -7.6669810151
1 ^1A2 -7.6596082642
2 ^1A2 -7.3994376756
3 ^1A2 -7.3769914806
1 ^3A2 -7.6587745478
2 ^3A2 -7.3999138117
3 ^3A2 -7.3780188961
Total SCF energy: -7.9459082797
Total RSTAR energy: -7.9760744810
Total CCSD energy: -7.9836411068
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1485733 | 4.04289 | 32608.069 | 91.50 |
| ^1A1 | 2 | 0.2347890 | 6.38893 | 51530.228 | 91.53 |
| ^1A1 | 3 | 0.2536311 | 6.90165 | 55665.597 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1360094 | 3.70100 | 29850.608 | 98.79 |
| ^3A1 | 2 | 0.2211555 | 6.01795 | 48538.022 | 98.35 |
| ^3A1 | 3 | 0.2496671 | 6.79379 | 54795.594 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
| ^1B1 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
| ^1B1 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1672157 | 4.55017 | 36699.608 | 98.46 |
| ^3B1 | 2 | 0.2590071 | 7.04794 | 56845.484 | 97.98 |
| ^3B1 | 3 | 0.3016822 | 8.20919 | 66211.599 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
| ^1B2 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
| ^1B2 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1672157 | 4.55017 | 36699.608 | 98.46 |
| ^3B2 | 2 | 0.2590071 | 7.04794 | 56845.484 | 97.98 |
| ^3B2 | 3 | 0.3016822 | 8.20919 | 66211.599 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3090196 | 8.40885 | 67821.959 | 91.51 |
| ^1A2 | 2 | 0.5564317 | 15.14128 | 122122.648 | 68.73 |
| ^1A2 | 3 | 0.5860478 | 15.94717 | 128622.632 | 84.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3088771 | 8.40497 | 67790.688 | 97.89 |
| ^3A2 | 2 | 0.5677842 | 15.45019 | 124614.218 | 97.99 |
| ^3A2 | 3 | 0.5888494 | 16.02341 | 129237.495 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8350678120
2 ^1A1 -7.7488521108
3 ^1A1 -7.7300099843
1 ^3A1 -7.8476317273
2 ^3A1 -7.7624856021
3 ^3A1 -7.7339740090
1 ^1B1 -7.7985645717
2 ^1B1 -7.7176974491
3 ^1B1 -7.6729352458
1 ^3B1 -7.8164253861
2 ^3B1 -7.7246340200
3 ^3B1 -7.6819588606
1 ^1B2 -7.7985645717
2 ^1B2 -7.7176974491
3 ^1B2 -7.6729352458
1 ^3B2 -7.8164253861
2 ^3B2 -7.7246340200
3 ^3B2 -7.6819588606
1 ^1A2 -7.6746215195
2 ^1A2 -7.4272093745
3 ^1A2 -7.3975932685
1 ^3A2 -7.6747640010
2 ^3A2 -7.4158569484
3 ^3A2 -7.3947917470
Total SCF energy: -7.9459082797
Total RSTAR energy: -7.9836411068
Total CC3 energy: -7.9836411135
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1485733 | 4.04289 | 32608.071 | 91.50 |
| ^1A1 | 2 | 0.2347890 | 6.38893 | 51530.227 | 91.53 |
| ^1A1 | 3 | 0.2536311 | 6.90165 | 55665.598 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1360094 | 3.70100 | 29850.607 | 98.79 |
| ^3A1 | 2 | 0.2211555 | 6.01795 | 48538.024 | 98.35 |
| ^3A1 | 3 | 0.2496671 | 6.79379 | 54795.594 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
| ^1B1 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
| ^1B1 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1672157 | 4.55017 | 36699.609 | 98.46 |
| ^3B1 | 2 | 0.2590071 | 7.04794 | 56845.485 | 97.98 |
| ^3B1 | 3 | 0.3016822 | 8.20919 | 66211.600 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
| ^1B2 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
| ^1B2 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1672157 | 4.55017 | 36699.609 | 98.46 |
| ^3B2 | 2 | 0.2590071 | 7.04794 | 56845.485 | 97.98 |
| ^3B2 | 3 | 0.3016822 | 8.20919 | 66211.600 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3090196 | 8.40885 | 67821.959 | 91.51 |
| ^1A2 | 2 | 0.5564317 | 15.14128 | 122122.649 | 68.73 |
| ^1A2 | 3 | 0.5860478 | 15.94717 | 128622.632 | 84.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3088771 | 8.40497 | 67790.689 | 97.89 |
| ^3A2 | 2 | 0.5677842 | 15.45019 | 124614.218 | 97.99 |
| ^3A2 | 3 | 0.5888494 | 16.02341 | 129237.496 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8350678098
2 ^1A1 -7.7488521216
3 ^1A1 -7.7300099862
1 ^3A1 -7.8476317413
2 ^3A1 -7.7624856007
3 ^3A1 -7.7339740150
1 ^1B1 -7.7985645777
2 ^1B1 -7.7176974554
3 ^1B1 -7.6729352529
1 ^3B1 -7.8164253910
2 ^3B1 -7.7246340255
3 ^3B1 -7.6819588648
1 ^1B2 -7.7985645777
2 ^1B2 -7.7176974554
3 ^1B2 -7.6729352529
1 ^3B2 -7.8164253910
2 ^3B2 -7.7246340255
3 ^3B2 -7.6819588648
1 ^1A2 -7.6746215260
2 ^1A2 -7.4272093789
3 ^1A2 -7.3975932743
1 ^3A2 -7.6747640061
2 ^3A2 -7.4158569529
3 ^3A2 -7.3947917513
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 868.449 229.195
Date and time (Linux) : Sat Jan 18 07:30:45 2020
Host name : nazare106
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 33 seconds
Total wall time used in DALTON: 3 minutes 50 seconds
Date and time (Linux) : Sat Jan 18 07:30:45 2020
Host name : nazare106
Reference in New Issue View Git Blame Copy Permalink