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BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:53 2020
Host name : cribbar001
* 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 1.400
*******************************************************************
*********** 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 -0.17584557 Isotope 1
1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.483673 0.000000 1.000000 0.000000
IC 0.483673 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1044877.94 MHz ( 34.853377 cm-1)
@ Nuclear repulsion energy : 2.142857142857 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 0.69661770 1.77062547 5.90617082
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.53 seconds
Total CPU time used in HERMIT: 1.74 seconds
Total wall time used in HERMIT: 0.58 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
-2.570353 -0.508791 -0.154799 -0.070057
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 07:26:54 2020
Host name : cribbar001
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 0.71 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -7.61514715273 1.35D+00 -7.62D+00 2 0 0 0
Virial theorem: -V/T = 1.844542
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.67023092664 2.30D-01 -5.51D-02 2 0 0 0
Virial theorem: -V/T = 1.886427
@ MULPOP Li 0.16; H -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.67733623797 7.12D-02 -7.11D-03 2 0 0 0
Virial theorem: -V/T = 1.890951
@ MULPOP Li 0.18; H -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.67920414147 2.85D-02 -1.87D-03 2 0 0 0
Virial theorem: -V/T = 1.892421
@ MULPOP Li 0.23; H -0.23;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.67973083789 6.43D-03 -5.27D-04 2 0 0 0
Virial theorem: -V/T = 1.893008
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 6 -7.67976576768 9.72D-04 -3.49D-05 2 0 0 0
Virial theorem: -V/T = 1.893067
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 7 -7.67976648292 1.24D-04 -7.15D-07 2 0 0 0
Virial theorem: -V/T = 1.893092
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 8 -7.67976648792 1.75D-05 -5.00D-09 2 0 0 0
Virial theorem: -V/T = 1.893091
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 9 -7.67976648802 2.14D-06 -9.33D-11 2 0 0 0
Virial theorem: -V/T = 1.893091
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 10 -7.67976648802 5.35D-07 -1.60D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.679766488018 5.35D-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 -2.51436076 -0.30581009 0.00061896 0.04896114 0.05766979
0.14713637 0.17205055 0.18148982 0.18500371 0.35721590
0.39289910 0.44677582 0.46217687 0.46616547 0.50908019
0.69109367 0.80766825 0.93398469 1.00133886 1.02545625
1.16529325 1.23376072
2 B1 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938
0.49622598 0.50596104 0.61620085 0.97790566 1.18485830
1.25063092 1.25434609 1.27938162 1.35760255 1.78839161
2.01085927 2.85764115 3.63373177 4.43703656 5.52076170
3 B2 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938
0.49622598 0.50596104 0.61620085 0.97790566 1.18485830
1.25063092 1.25434609 1.27938162 1.35760255 1.78839161
2.01085927 2.85764115 3.63373177 4.43703656 5.52076170
4 A2 0.17205055 0.46217687 0.50908019 1.00133886 1.23376072
1.25448324 1.32679083 1.97292134 3.14377495 6.34273007
8.89672253
E(LUMO) : 0.00061896 au (symmetry 1)
- E(HOMO) : -0.30581009 au (symmetry 1)
------------------------------------------
gap : 0.30642905 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.369 0.390
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.679766488018
@ Nuclear repulsion: 2.142857142857
@ Electronic energy: -9.822623630876
@ Final gradient norm: 0.000000534791
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : cribbar001
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 0.9899 0.0193 0.0013 -0.0096 0.0376 0.0259 -0.0000
2 Li :s 0.0046 0.4314 0.0457 0.0327 -0.0244 -0.0482 -0.0000
3 Li :s 0.0462 -0.0222 12.9920 -13.0263 40.6426 -44.5512 -0.0000
4 Li :s 0.0664 0.3927 -20.7793 34.0087 -63.0533 81.0437 0.0000
5 Li :s -0.0021 0.0117 2.7068 -3.8987 5.7304 -5.0538 -0.0000
6 Li :pz 0.0175 0.1782 -0.0571 0.0313 0.0549 -0.0066 -0.0000
7 Li :pz 0.0035 0.0539 -0.1664 2.5660 0.6130 6.3695 0.0000
8 Li :pz -0.0004 0.0533 0.2305 1.5437 1.9600 0.8206 -0.0000
9 Li :pz 0.0000 0.0021 -0.5605 -1.3878 -1.0529 -0.5964 0.0000
10 Li :dxx -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 0.4121
11 Li :dyy -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 -0.4121
12 Li :dzz 0.0012 0.0057 -0.0747 0.0638 -0.2453 0.4712 0.0000
13 Li :dxx -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 -1.8452
14 Li :dyy -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 1.8452
15 Li :dzz -0.0151 0.0056 0.4037 -0.3600 1.3117 -2.2251 -0.0000
16 Li :dxx -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 0.9115
17 Li :dyy -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 -0.9115
18 Li :dzz -0.0110 -0.0286 2.5249 -3.3997 7.4862 -11.0420 -0.0000
19 Li :fxxz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 0.0142
20 Li :fyyz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 -0.0142
21 Li :fzzz 0.0002 0.0103 0.0250 -0.0747 0.0527 -0.3172 -0.0000
22 Li :fxxz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 -0.0414
23 Li :fyyz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 0.0414
24 Li :fzzz -0.0011 0.0060 0.1076 -0.0849 0.2510 -1.1285 -0.0000
25 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 0.1403
26 Li :g500 0.0010 -0.0004 -0.0148 -0.0033 -0.0239 0.1147 -0.0000
27 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 0.1407
28 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 -0.1403
29 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 -0.1407
30 Li :g500 0.0001 -0.0004 -0.0122 0.0126 -0.0525 0.0560 0.0000
31 H :s 0.2250 0.9108 -0.1427 0.1378 0.1674 -0.1535 0.0000
32 H :s -0.0532 -0.0264 0.0718 -0.0296 0.1327 -0.4439 -0.0000
33 H :s -0.1218 -0.1276 0.3667 -1.3936 0.4381 -6.5584 -0.0000
34 H :s -0.0514 -0.0497 -2.5823 -4.5668 -8.1863 11.9615 0.0000
35 H :pz -0.0183 -0.0022 0.0100 -0.0458 0.0034 -0.1417 -0.0000
36 H :pz 0.0386 -0.0079 -0.0367 0.1775 -0.0282 0.5881 0.0000
37 H :pz 0.0067 -0.0112 -0.1108 0.1889 -0.2516 1.0088 0.0000
41 H :dxx -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 -0.0012
42 H :dyy -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 0.0012
43 H :dzz -0.0063 0.0003 0.0124 -0.0104 0.0272 -0.0719 -0.0000
44 H :fxxz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 -0.0002
45 H :fyyz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 0.0002
46 H :fzzz -0.0042 -0.0007 0.0032 -0.0162 0.0011 -0.0502 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0892 -0.0018 0.0911 0.1430 -0.0867
2 Li :s 0.3013 -0.0147 0.3424 0.3744 0.0053
3 Li :s 52.2007 -46.6262 -92.8469 12.3881 -25.2368
4 Li :s -91.6632 37.6555 142.2298 30.3549 43.3887
5 Li :s 6.0381 -1.4735 -5.8800 -2.1845 -2.4200
6 Li :pz -0.0560 0.1041 0.0233 0.0964 -0.0403
7 Li :pz 0.2009 -4.1430 13.3833 2.2903 -8.2239
8 Li :pz 0.1493 -5.7474 -2.5012 4.5757 -0.1147
9 Li :pz -0.1164 1.4155 0.1449 -0.6886 0.1939
10 Li :dxx 0.0874 0.0583 -0.6754 0.0562 -0.2559
11 Li :dyy 0.0874 0.0583 -0.6754 0.0562 -0.2559
12 Li :dzz -0.1205 0.6857 2.3798 -2.4561 -0.5878
13 Li :dxx -0.4190 -1.0421 -4.9454 1.1216 4.5960
14 Li :dyy -0.4190 -1.0421 -4.9454 1.1216 4.5960
15 Li :dzz 1.0463 -3.0698 -10.2876 9.5136 1.5353
16 Li :dxx 10.8779 -4.7534 -18.8444 -2.9176 -5.4044
17 Li :dyy 10.8779 -4.7534 -18.8444 -2.9176 -5.4044
18 Li :dzz 9.8812 -6.9581 -21.4654 -1.4283 -3.4916
19 Li :fxxz -0.0236 -0.1587 -1.2371 0.2171 0.5688
20 Li :fyyz -0.0236 -0.1587 -1.2371 0.2171 0.5688
21 Li :fzzz 0.0246 -0.0203 -0.7161 -0.0661 0.2828
22 Li :fxxz -0.1875 -0.4490 -3.1322 1.4563 1.4818
23 Li :fyyz -0.1875 -0.4490 -3.1322 1.4563 1.4818
24 Li :fzzz -0.1564 -0.8048 -3.4999 1.5738 1.6038
25 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851
26 Li :g500 0.0868 0.0635 -0.0597 0.0547 -0.3703
27 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044
28 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851
29 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044
30 Li :g500 -0.0466 0.1498 0.5067 -0.6955 -0.0459
31 H :s 0.0010 0.2399 0.2081 0.2872 -0.3421
32 H :s 0.0286 -0.3052 -0.8587 -0.3276 0.4327
33 H :s -1.0282 -1.1981 -19.6908 8.4865 9.3820
34 H :s 2.5025 33.5372 54.0397 -48.6470 -17.4251
35 H :pz 0.0024 0.0404 -0.2451 -0.0946 0.1444
36 H :pz -0.0053 -0.1445 1.0716 0.3005 -0.5899
37 H :pz -0.1706 0.3271 2.6332 -0.0519 -0.7853
41 H :dxx 0.0107 -0.0581 -0.0782 -0.0799 0.0379
42 H :dyy 0.0107 -0.0581 -0.0782 -0.0799 0.0379
43 H :dzz 0.0266 -0.0350 -0.1263 -0.1168 0.0277
44 H :fxxz 0.0008 0.0173 -0.0813 -0.0375 0.0480
45 H :fyyz 0.0008 0.0173 -0.0813 -0.0375 0.0480
46 H :fzzz -0.0001 0.0155 -0.0855 -0.0336 0.0525
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255
2 Li :px -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105
3 Li :px -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120
4 Li :px 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134
5 Li :dxz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 -0.0000 -1.4815
6 Li :dxz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761
7 Li :dxz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285
8 Li :fxxx 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415
9 Li :fxyy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415
10 Li :fxzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 0.0000 -0.3292
11 Li :fxxx 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320
12 Li :fxyy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320
13 Li :fxzz 0.1056 0.2247 0.2057 0.6610 0.3814 0.0000 0.8757
14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179
15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179
16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 -0.0000 -0.4066
17 H :px 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540
18 H :px -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736
19 H :px 0.4463 0.8952 0.6924 2.4757 -1.2602 0.0000 0.5757
21 H :dxz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 -0.0000 -0.0509
22 H :fxxx 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319
23 H :fxyy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319
24 H :fxzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304
Orbital 8 9 10
1 Li :px 0.3124 -0.0599 -0.2544
2 Li :px 10.6895 6.1959 19.0512
3 Li :px 2.9924 0.3719 1.6844
4 Li :px -0.7408 -0.0630 -0.3556
5 Li :dxz 2.6440 4.5652 4.6497
6 Li :dxz -2.3783 -12.9441 -2.3005
7 Li :dxz 0.1679 1.5209 0.0482
8 Li :fxxx -0.5072 -0.3307 -1.1487
9 Li :fxyy -0.5072 -0.3307 -1.1487
10 Li :fxzz 0.7112 0.2458 1.4592
11 Li :fxxx -1.4177 -0.5593 -1.7503
12 Li :fxyy -1.4177 -0.5593 -1.7503
13 Li :fxzz -1.5013 -0.4997 -2.0094
14 Li :g500 0.2777 1.2523 0.1432
15 Li :g500 0.2777 1.2523 0.1432
16 Li :g500 0.5588 1.4430 1.0594
17 H :px -0.0758 -0.2290 0.3759
18 H :px 0.3036 0.9204 -1.4882
19 H :px -5.7481 -3.6528 -10.2318
20 H :dxz -0.0231 -0.0014 -0.0164
21 H :dxz 0.2320 0.0520 0.3311
22 H :fxxx -0.0305 -0.0842 0.1382
23 H :fxyy -0.0305 -0.0842 0.1382
24 H :fxzz -0.0342 -0.0867 0.1250
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255
2 Li :py -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105
3 Li :py -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120
4 Li :py 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134
5 Li :dyz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 0.0000 -1.4815
6 Li :dyz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761
7 Li :dyz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285
8 Li :fxxy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415
9 Li :fyyy 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415
10 Li :fyzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 0.0000 -0.3292
11 Li :fxxy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320
12 Li :fyyy 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320
13 Li :fyzz 0.1056 0.2247 0.2057 0.6610 0.3814 0.0000 0.8757
14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179
15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179
16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 -0.0000 -0.4066
17 H :py 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540
18 H :py -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736
19 H :py 0.4463 0.8952 0.6924 2.4757 -1.2602 -0.0000 0.5757
21 H :dyz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 -0.0000 -0.0509
22 H :fxxy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319
23 H :fyyy 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319
24 H :fyzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304
Orbital 8 9 10
1 Li :py 0.3124 -0.0599 -0.2544
2 Li :py 10.6895 6.1959 19.0512
3 Li :py 2.9924 0.3719 1.6844
4 Li :py -0.7408 -0.0630 -0.3556
5 Li :dyz 2.6440 4.5652 4.6497
6 Li :dyz -2.3783 -12.9441 -2.3005
7 Li :dyz 0.1679 1.5209 0.0482
8 Li :fxxy -0.5072 -0.3307 -1.1487
9 Li :fyyy -0.5072 -0.3307 -1.1487
10 Li :fyzz 0.7112 0.2458 1.4592
11 Li :fxxy -1.4177 -0.5593 -1.7503
12 Li :fyyy -1.4177 -0.5593 -1.7503
13 Li :fyzz -1.5013 -0.4997 -2.0094
14 Li :g500 0.2777 1.2523 0.1432
15 Li :g500 0.2777 1.2523 0.1432
16 Li :g500 0.5588 1.4430 1.0594
17 H :py -0.0758 -0.2290 0.3759
18 H :py 0.3036 0.9204 -1.4882
19 H :py -5.7481 -3.6528 -10.2318
20 H :dyz -0.0231 -0.0014 -0.0164
21 H :dyz 0.2320 0.0520 0.3311
22 H :fxxy -0.0305 -0.0842 0.1382
23 H :fyyy -0.0305 -0.0842 0.1382
24 H :fyzz -0.0342 -0.0867 0.1250
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8243 -1.5925 -0.9917 3.0601 0.1394 0.0000 0.3887
2 Li :dxy 3.6904 7.5504 4.3436 -11.5075 0.2370 -0.0000 -0.6158
3 Li :dxy -1.8231 -1.5905 -0.8648 1.4385 -0.0178 -0.0000 0.0754
4 Li :fxyz -0.0284 0.2478 -0.4513 -0.1885 0.1614 -0.0000 1.7545
5 Li :fxyz 0.0829 -0.7115 1.1373 0.0987 -0.0028 0.0000 -1.0749
6 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 0.2887 0.0454
7 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 -0.2887 0.0454
8 Li :g500 -0.2813 -0.5433 -0.3756 1.0633 0.6664 0.0000 0.0853
9 H :dxy -0.0007 0.0085 -0.0130 -0.0027 0.0358 -0.0000 0.0370
10 H :dxy 0.0024 -0.0598 0.1014 0.0437 -0.2579 -0.0000 -0.2570
11 H :fxyz 0.0003 0.0030 -0.0056 -0.0078 -0.0069 0.0000 0.0101
Orbital 8 9 10
1 Li :dxy -0.7877 -0.9644 0.0450
2 Li :dxy 10.0091 -1.0455 2.0777
3 Li :dxy -0.9652 0.0793 -0.1942
4 Li :fxyz 0.0202 -1.1732 0.0985
5 Li :fxyz -0.0058 0.4841 -0.0757
6 Li :g500 -1.1071 0.1861 -0.2309
7 Li :g500 -1.1071 0.1861 -0.2309
8 Li :g500 -1.1068 -0.1309 -0.2911
9 H :dxy 0.0079 -0.1637 -0.1053
10 H :dxy -0.0767 1.8762 -0.1094
11 H :fxyz 0.0159 -0.0224 1.0492
Total CPU time used in SIRIUS : 1.39 seconds
Total wall time used in SIRIUS : 0.41 seconds
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : cribbar001
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 -2.5144
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 : -7.7107954017053810
Iter. 1: Coupled cluster CC2 energy : -7.7107933226276977
Iter. 2: Coupled cluster CC2 energy : -7.7108563465349675
Iter. 3: Coupled cluster CC2 energy : -7.7108587117177763
Iter. 4: Coupled cluster CC2 energy : -7.7108575854250168
Iter. 5: Coupled cluster CC2 energy : -7.7108581606236175
Iter. 6: Coupled cluster CC2 energy : -7.7108581837803607
Iter. 7: Coupled cluster CC2 energy : -7.7108581674739547
Iter. 8: Coupled cluster CC2 energy : -7.7108581687968201
CC2 energy converged to within 0.10D-07 is -7.710858168797
Final 2-norm of the CC vector function: 2.91142475D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6797664880
Total MP2 energy: -7.7107954017
Total CC2 energy: -7.7108581688
+--------------------------------------------+
! 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 0.1257242410 3.4211306270
2 0.2261800379 6.1546719132
3 0.2375203526 6.4632575720
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.585133927773001
@@ 1 2 -7.484678130850809
@@ 1 3 -7.473337816205895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7025 %
Double Excitation Contribution : 3.2975 %
||T1||/||T2|| : 5.4154
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 | | 0.795635 |
| 1 1 | 3 1 | 3 | | -0.515831 |
| 1 1 | 6 1 | 6 | | 0.212045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057797 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042544 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.072184 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.060571 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.052450 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2689 %
Double Excitation Contribution : 4.7311 %
||T1||/||T2|| : 4.4874
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 | | -0.278917 |
| 1 1 | 2 1 | 2 | | 0.818464 |
| 1 1 | 3 1 | 3 | | -0.342943 |
| 1 1 | 6 1 | 6 | | 0.223544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089871 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.062953 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083136 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.078718 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.062487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7658 %
Double Excitation Contribution : 4.2342 %
||T1||/||T2|| : 4.7558
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 | | 0.493993 |
| 1 1 | 2 1 | 2 | | 0.461260 |
| 1 1 | 3 1 | 3 | | 0.642841 |
| 1 1 | 7 1 | 7 | | 0.235201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054590 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.055711 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045347 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.069143 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.041783 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.051483 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.057847 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.057758 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.042269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041154
--------------------------
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 0.1045868004 2.8459516089
2 0.2085181198 5.6740666727
3 0.2331953258 6.3455676050
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.606271368400958
@@ 1 2 -7.502340048992985
@@ 1 3 -7.477662843045112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5495 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4505 %
||T1||/||T2|| : 14.8648
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 | | 0.754086 |
| 1 1 | 3 1 | 3 | | -0.525373 |
| 1 1 | 7 1 | 7 | | -0.238072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016842 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026212 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.019802 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.015554 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021041 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.015097 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.013677 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.014942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2092 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7908 %
||T1||/||T2|| : 11.2009
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 | | 0.819702 |
| 1 1 | 4 1 | 4 | | -0.330282 |
| 1 1 | 7 1 | 7 | | 0.306230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038246 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.019432 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024515 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027904 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.028165 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8019 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1981 %
||T1||/||T2|| : 9.0811
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 | | 0.614803 |
| 1 1 | 3 1 | 3 | | 0.698095 |
| 1 1 | 6 1 | 6 | | -0.249929 |
| 1 1 | 7 1 | 7 | | 0.200875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023661 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050336 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033375 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036214 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026370 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026402 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.031788 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023088 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021891
*******************************************************************************
--------------------------
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 0.1707318019 4.6458486588
2 0.2518450846 6.8530533598
3 0.3030920333 8.2475537685
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.540126366879477
@@ 2 2 -7.459013084148388
@@ 2 3 -7.407766135517489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6132 %
Double Excitation Contribution : 4.3868 %
||T1||/||T2|| : 4.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.712545 |
| 2 1 | 2 1 | 2 | | -0.614538 |
| 2 1 | 4 1 | 4 | | 0.207030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063397 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047952 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044426 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066420 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048417 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051126 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3030 %
Double Excitation Contribution : 4.6970 %
||T1||/||T2|| : 4.5045
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 | | 0.656546 |
| 2 1 | 2 1 | 2 | | 0.655852 |
| 2 1 | 4 1 | 4 | | -0.293749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065902 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063036 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.071425 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.063695 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054138 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049514 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.043522 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.052802 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.050813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5715 %
Double Excitation Contribution : 4.4285 %
||T1||/||T2|| : 4.6456
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 | | 0.954980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.065873 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066152 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046117 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.083611 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086700 |
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.045668 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.069268 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.045500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042088
*******************************************************************************
--------------------------
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 0.1427380625 3.8841002592
2 0.2431492741 6.6164283184
3 0.2948078647 8.0221300750
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.568120106329865
@@ 2 2 -7.467708894678645
@@ 2 3 -7.416050304077292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5196 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4804 %
||T1||/||T2|| : 14.3935
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 | | -0.588883 |
| 2 1 | 2 1 | 2 | | 0.663276 |
| 2 1 | 3 1 | 3 | | 0.266486 |
| 2 1 | 4 1 | 4 | | -0.331995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017081 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015739 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020750 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019508 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017760 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015995 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8393 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1607 %
||T1||/||T2|| : 9.2280
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 | | 0.793604 |
| 2 1 | 2 1 | 2 | | 0.473844 |
| 2 1 | 4 1 | 4 | | -0.311222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036477 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031126 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027302 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040626 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.038883 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0913 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9087 %
||T1||/||T2|| : 10.4427
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 | | -0.358449 |
| 2 1 | 3 1 | 3 | | 0.907853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019878 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.033311 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.024892 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024111 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.034451 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030555 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019065
*******************************************************************************
--------------------------
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 0.1707318019 4.6458486588
2 0.2518450846 6.8530533598
3 0.3030920333 8.2475537685
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.540126366879482
@@ 3 2 -7.459013084148406
@@ 3 3 -7.407766135517472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6132 %
Double Excitation Contribution : 4.3868 %
||T1||/||T2|| : 4.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.712545 |
| 3 1 | 2 1 | 2 | | -0.614538 |
| 3 1 | 4 1 | 4 | | 0.207030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063397 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047952 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044426 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066420 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048417 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051126 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3030 %
Double Excitation Contribution : 4.6970 %
||T1||/||T2|| : 4.5045
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 | | 0.656546 |
| 3 1 | 2 1 | 2 | | 0.655852 |
| 3 1 | 4 1 | 4 | | -0.293749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065902 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063036 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.071425 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.063695 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054138 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049514 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.043522 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.052802 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.050813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5715 %
Double Excitation Contribution : 4.4285 %
||T1||/||T2|| : 4.6456
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 | | 0.954980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.065873 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066152 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046117 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.083611 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086700 |
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.045668 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.069268 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.045500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042088
*******************************************************************************
--------------------------
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 0.1427380625 3.8841002592
2 0.2431492741 6.6164283184
3 0.2948078647 8.0221300750
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.568120106329868
@@ 3 2 -7.467708894678652
@@ 3 3 -7.416050304077279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5196 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4804 %
||T1||/||T2|| : 14.3935
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 | | -0.588883 |
| 3 1 | 2 1 | 2 | | 0.663276 |
| 3 1 | 3 1 | 3 | | 0.266486 |
| 3 1 | 4 1 | 4 | | -0.331995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017081 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015739 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020750 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019508 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017760 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015995 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8393 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1607 %
||T1||/||T2|| : 9.2280
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 | | 0.793604 |
| 3 1 | 2 1 | 2 | | 0.473844 |
| 3 1 | 4 1 | 4 | | -0.311222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036477 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031126 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027302 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040626 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.038883 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0913 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9087 %
||T1||/||T2|| : 10.4427
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 | | -0.358449 |
| 3 1 | 3 1 | 3 | | 0.907853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019878 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.033311 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.024892 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024111 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.034451 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030555 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019065
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2979510688 8.1076610079
2 0.5539836949 15.0746631685
3 0.5781287107 15.7316824709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.412907100032077
@@ 4 2 -7.156874473877120
@@ 4 3 -7.132729458053344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2850 %
Double Excitation Contribution : 4.7150 %
||T1||/||T2|| : 4.4954
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 | | 0.964393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.079580 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.063966 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.056013 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.090096 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.074766 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | 0.047448 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8920 %
Double Excitation Contribution : 5.1080 %
||T1||/||T2|| : 4.3101
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 | | 0.827182 |
| 4 1 | 3 1 | 3 | | 0.483856 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.051135 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.060797 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.046737 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.064793 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056429 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.049413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4353 %
Double Excitation Contribution : 4.5647 %
||T1||/||T2|| : 4.5725
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 | | -0.504314 |
| 4 1 | 3 1 | 3 | | 0.832266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.050337 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.044405 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.062665 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.062134 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.053725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042730
*******************************************************************************
--------------------------
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 0.2989270658 8.1342192389
2 0.5537415666 15.0680745223
3 0.5773495540 15.7104805378
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.411931102972147
@@ 4 2 -7.157116602178637
@@ 4 3 -7.133508614779724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9367 %
||T1||/||T2|| : 10.2838
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 | | 0.982149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.035106 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.029815 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.025267 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.039587 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037365 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | -0.021070 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.032941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1677 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8323 %
||T1||/||T2|| : 10.9158
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 | | -0.796188 |
| 4 1 | 3 1 | 3 | | -0.568894 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.026133 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.021083 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018730 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.029895 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025348 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1783 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8217 %
||T1||/||T2|| : 10.9866
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 | | -0.581685 |
| 4 1 | 3 1 | 3 | | 0.803854 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.020761 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024067 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.020606 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018599 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.024338 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.019691 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.026746 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.025476 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.024647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018129
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 : -7.7108581687968201
Iter. 1: Coupled cluster CCSD energy : -7.7162846895492043
Iter. 2: Coupled cluster CCSD energy : -7.7196370603990800
Iter. 3: Coupled cluster CCSD energy : -7.7197486979935865
Iter. 4: Coupled cluster CCSD energy : -7.7198234162030879
Iter. 5: Coupled cluster CCSD energy : -7.7198441516332075
Iter. 6: Coupled cluster CCSD energy : -7.7198440128198254
Iter. 7: Coupled cluster CCSD energy : -7.7198457547991843
Iter. 8: Coupled cluster CCSD energy : -7.7198479188315829
Iter. 9: Coupled cluster CCSD energy : -7.7198476930254811
Iter. 10: Coupled cluster CCSD energy : -7.7198476115116605
Iter. 11: Coupled cluster CCSD energy : -7.7198475758272069
Iter. 12: Coupled cluster CCSD energy : -7.7198476005475838
Iter. 13: Coupled cluster CCSD energy : -7.7198476139221661
Iter. 14: Coupled cluster CCSD energy : -7.7198476123688256
CCSD energy converged to within 0.10D-07 is -7.719847612369
Final 2-norm of the CC vector function: 1.65664026D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7108581688
Total CCSD energy: -7.7198476124
+--------------------------------------------+
! 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 0.1169489467 3.1823427215
2 0.2180858090 5.9344167389
3 0.2312682566 6.2931293856
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.602898665673294
@@ 1 2 -7.501761803388952
@@ 1 3 -7.488579355779043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7794 %
Double Excitation Contribution : 9.2206 %
||T1||/||T2|| : 3.1377
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 | | 0.769559 |
| 1 1 | 3 1 | 3 | | -0.501640 |
| 1 1 | 6 1 | 6 | | 0.205889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9066 %
Double Excitation Contribution : 10.0934 %
||T1||/||T2|| : 2.9845
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 | | -0.213249 |
| 1 1 | 2 1 | 2 | | 0.828395 |
| 1 1 | 3 1 | 3 | | -0.277892 |
| 1 1 | 6 1 | 6 | | 0.215354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.189638
Printed all double excitations greater than 0.063540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2390 %
Double Excitation Contribution : 8.7610 %
||T1||/||T2|| : 3.2271
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 | | 0.515250 |
| 1 1 | 2 1 | 2 | | 0.366275 |
| 1 1 | 3 1 | 3 | | 0.650754 |
| 1 1 | 7 1 | 7 | | 0.227710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062395 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061541 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066262 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.087012 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.067208 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059815 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.073507 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100800 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191038
Printed all double excitations greater than 0.059198
--------------------------
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 0.1028357954 2.7983043386
2 0.2033058391 5.5322333009
3 0.2273155097 6.1855696716
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.617011816989024
@@ 1 2 -7.516541773230304
@@ 1 3 -7.492532102657123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8148 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1852 %
||T1||/||T2|| : 9.1311
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 | | 0.761833 |
| 1 1 | 3 1 | 3 | | -0.525638 |
| 1 1 | 7 1 | 7 | | -0.219826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9800 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0200 %
||T1||/||T2|| : 6.9646
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 | | 0.832951 |
| 1 1 | 4 1 | 4 | | -0.319574 |
| 1 1 | 7 1 | 7 | | 0.300004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5066 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4934 %
||T1||/||T2|| : 6.2535
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 | | 0.608732 |
| 1 1 | 3 1 | 3 | | 0.693824 |
| 1 1 | 6 1 | 6 | | -0.244199 |
| 1 1 | 7 1 | 7 | | 0.220543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.069454 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036387 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.056006 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.040825 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.039113 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034159 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.035752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031581
*******************************************************************************
--------------------------
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 0.1611654390 4.3855346810
2 0.2451443033 6.6707158237
3 0.2934001704 7.9838247637
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.558682173403642
@@ 2 2 -7.474703309080069
@@ 2 3 -7.426447441982030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 2 1 | 2 1 | 2 | | -0.601581 |
| 2 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 2 1 | 2 1 | 2 | | 0.625453 |
| 2 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8012 %
Double Excitation Contribution : 10.1988 %
||T1||/||T2|| : 2.9673
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 | | 0.920802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189527
Printed all double excitations greater than 0.063871
*******************************************************************************
--------------------------
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 0.1385510119 3.7701648173
2 0.2374097271 6.4602473003
3 0.2863256770 7.7913180057
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.581296600477482
@@ 2 2 -7.482437885232563
@@ 2 3 -7.433521935380333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 2 1 | 2 1 | 2 | | 0.658216 |
| 2 1 | 3 1 | 3 | | 0.260248 |
| 2 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 2 1 | 2 1 | 2 | | 0.490389 |
| 2 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4446 %
||T1||/||T2|| : 6.3171
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 | | -0.333153 |
| 2 1 | 3 1 | 3 | | 0.908959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
*******************************************************************************
--------------------------
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 0.1611654390 4.3855346810
2 0.2451443033 6.6707158237
3 0.2934001704 7.9838247637
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.558682173403644
@@ 3 2 -7.474703309080065
@@ 3 3 -7.426447441982016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 3 1 | 2 1 | 2 | | -0.601581 |
| 3 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 3 1 | 2 1 | 2 | | 0.625453 |
| 3 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8012 %
Double Excitation Contribution : 10.1988 %
||T1||/||T2|| : 2.9673
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 | | 0.920802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189527
Printed all double excitations greater than 0.063871
*******************************************************************************
--------------------------
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 0.1385510119 3.7701648173
2 0.2374097271 6.4602473003
3 0.2863256770 7.7913180057
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.581296600477482
@@ 3 2 -7.482437885232560
@@ 3 3 -7.433521935380321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 3 1 | 2 1 | 2 | | 0.658216 |
| 3 1 | 3 1 | 3 | | 0.260248 |
| 3 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 3 1 | 2 1 | 2 | | 0.490389 |
| 3 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4446 %
||T1||/||T2|| : 6.3171
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 | | -0.333153 |
| 3 1 | 3 1 | 3 | | 0.908959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
*******************************************************************************
--------------------------
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 0.2894768041 7.8770645350
2 0.5022331833 13.6664601139
3 0.5564213275 15.1409945242
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.430370808315092
@@ 4 2 -7.217614429062731
@@ 4 3 -7.163426284905804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8402 %
Double Excitation Contribution : 10.1598 %
||T1||/||T2|| : 2.9737
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 | | 0.935428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2432 %
Double Excitation Contribution : 76.7568 %
||T1||/||T2|| : 0.5503
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 | | -0.108028 |
| 4 1 | 2 1 | 2 | | -0.283877 |
| 4 1 | 3 1 | 3 | | -0.362626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8481
Printed all single excitations greater than 0.096422
Printed all double excitations greater than 0.175222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2631 %
Double Excitation Contribution : 24.7369 %
||T1||/||T2|| : 1.7443
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 | | 0.850559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118459 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146073 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146073 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.138114 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.114278 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104530 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.115459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.173509
Printed all double excitations greater than 0.099472
*******************************************************************************
--------------------------
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 0.2896049669 7.8805520240
2 0.5449843596 14.8297787972
3 0.5666966568 15.4206004585
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.430242645446072
@@ 4 2 -7.174863252778324
@@ 4 3 -7.153150955576709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5345 %
||T1||/||T2|| : 6.2013
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 | | 0.973943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5975 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4025 %
||T1||/||T2|| : 6.3737
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 | | -0.794817 |
| 4 1 | 3 1 | 3 | | -0.557500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6366 %
||T1||/||T2|| : 6.0768
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 | | -0.567955 |
| 4 1 | 3 1 | 3 | | 0.801901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036019 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.045161 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.037760 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043017 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.052481 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.045121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032475
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 : -7.7198476123688256
Iter. 1: Coupled cluster CC3 energy : -7.7198476119980608
CC3 energy converged to within 0.10D-07 is -7.719847611998
Final 2-norm of the CC vector function: 6.90229001D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7198476124
Total CC3 energy: -7.7198476120
+--------------------------------------------+
! 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= 0.231268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1169489503 3.1823428203
2 0.2180858113 5.9344168017
3 0.2312682593 6.2931294581
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.602898661672697
@@ 1 2 -7.501761800709418
@@ 1 3 -7.488579352744117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7794 %
Double Excitation Contribution : 9.2206 %
||T1||/||T2|| : 3.1377
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 | | 0.769559 |
| 1 1 | 3 1 | 3 | | -0.501640 |
| 1 1 | 6 1 | 6 | | 0.205889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9066 %
Double Excitation Contribution : 10.0934 %
||T1||/||T2|| : 2.9845
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 | | -0.213249 |
| 1 1 | 2 1 | 2 | | 0.828395 |
| 1 1 | 3 1 | 3 | | -0.277892 |
| 1 1 | 6 1 | 6 | | 0.215354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.189638
Printed all double excitations greater than 0.063540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2390 %
Double Excitation Contribution : 8.7610 %
||T1||/||T2|| : 3.2271
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 | | 0.515250 |
| 1 1 | 2 1 | 2 | | 0.366275 |
| 1 1 | 3 1 | 3 | | 0.650754 |
| 1 1 | 7 1 | 7 | | 0.227710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062395 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061541 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066262 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.087012 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.067208 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059815 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.073507 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100800 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191038
Printed all double excitations greater than 0.059198
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= 0.231268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116949 3.182343
2 0.218086 5.934417
3 0.231268 6.293129
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 -7.488579352743517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7794 %
Double Excitation Contribution : 9.2206 %
||T1||/||T2|| : 3.1377
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 | | 0.769559 |
| 1 1 | 3 1 | 3 | | -0.501640 |
| 1 1 | 6 1 | 6 | | 0.205889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9066 %
Double Excitation Contribution : 10.0934 %
||T1||/||T2|| : 2.9845
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 | | -0.213249 |
| 1 1 | 2 1 | 2 | | 0.828395 |
| 1 1 | 3 1 | 3 | | -0.277892 |
| 1 1 | 6 1 | 6 | | 0.215354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.189638
Printed all double excitations greater than 0.063540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2390 %
Double Excitation Contribution : 8.7610 %
||T1||/||T2|| : 3.2271
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 | | 0.515250 |
| 1 1 | 2 1 | 2 | | 0.366275 |
| 1 1 | 3 1 | 3 | | 0.650754 |
| 1 1 | 7 1 | 7 | | 0.227710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062395 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061541 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066262 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.087012 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.067208 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059815 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.073507 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100800 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191038
Printed all double excitations greater than 0.059198
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= 0.218086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116949 3.182343
2 0.218086 5.934417
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 -7.501761800709405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7794 %
Double Excitation Contribution : 9.2206 %
||T1||/||T2|| : 3.1377
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 | | 0.769559 |
| 1 1 | 3 1 | 3 | | -0.501640 |
| 1 1 | 6 1 | 6 | | 0.205889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9066 %
Double Excitation Contribution : 10.0934 %
||T1||/||T2|| : 2.9845
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 | | -0.213249 |
| 1 1 | 2 1 | 2 | | 0.828395 |
| 1 1 | 3 1 | 3 | | -0.277892 |
| 1 1 | 6 1 | 6 | | 0.215354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.189638
Printed all double excitations greater than 0.063540
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116949 3.182343
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 -7.602898661672797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7794 %
Double Excitation Contribution : 9.2206 %
||T1||/||T2|| : 3.1377
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 | | 0.769559 |
| 1 1 | 3 1 | 3 | | -0.501640 |
| 1 1 | 6 1 | 6 | | 0.205889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060731
--------------------------
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= 0.227316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1028357953 2.7983043363
2 0.2033058420 5.5322333777
3 0.2273155136 6.1855697778
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.617011816701652
@@ 1 2 -7.516541770038636
@@ 1 3 -7.492532098384523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8148 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1852 %
||T1||/||T2|| : 9.1311
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 | | 0.761833 |
| 1 1 | 3 1 | 3 | | -0.525638 |
| 1 1 | 7 1 | 7 | | -0.219826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9800 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0200 %
||T1||/||T2|| : 6.9646
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 | | 0.832951 |
| 1 1 | 4 1 | 4 | | -0.319574 |
| 1 1 | 7 1 | 7 | | 0.300004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5066 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4934 %
||T1||/||T2|| : 6.2535
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 | | 0.608732 |
| 1 1 | 3 1 | 3 | | 0.693824 |
| 1 1 | 6 1 | 6 | | -0.244199 |
| 1 1 | 7 1 | 7 | | 0.220543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.069454 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036387 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.056006 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.040825 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.039113 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034159 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.035752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031581
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= 0.227316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102836 2.798304
2 0.203306 5.532233
3 0.227316 6.185570
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 -7.492532098384626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8148 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1852 %
||T1||/||T2|| : 9.1311
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 | | 0.761833 |
| 1 1 | 3 1 | 3 | | -0.525638 |
| 1 1 | 7 1 | 7 | | -0.219826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9800 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0200 %
||T1||/||T2|| : 6.9646
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 | | 0.832951 |
| 1 1 | 4 1 | 4 | | -0.319574 |
| 1 1 | 7 1 | 7 | | 0.300004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5066 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4934 %
||T1||/||T2|| : 6.2535
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 | | 0.608732 |
| 1 1 | 3 1 | 3 | | 0.693824 |
| 1 1 | 6 1 | 6 | | -0.244199 |
| 1 1 | 7 1 | 7 | | 0.220543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.069454 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036387 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.056006 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.040825 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.039113 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034159 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.035752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031581
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= 0.203306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102836 2.798304
2 0.203306 5.532233
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 -7.516541770038631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8148 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1852 %
||T1||/||T2|| : 9.1311
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 | | 0.761833 |
| 1 1 | 3 1 | 3 | | -0.525638 |
| 1 1 | 7 1 | 7 | | -0.219826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9800 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0200 %
||T1||/||T2|| : 6.9646
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 | | 0.832951 |
| 1 1 | 4 1 | 4 | | -0.319574 |
| 1 1 | 7 1 | 7 | | 0.300004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028425
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102836 2.798304
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 -7.617011816701653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8148 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1852 %
||T1||/||T2|| : 9.1311
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 | | 0.761833 |
| 1 1 | 3 1 | 3 | | -0.525638 |
| 1 1 | 7 1 | 7 | | -0.219826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021773
*******************************************************************************
--------------------------
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= 0.293400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611654405 4.3855347229
2 0.2451443047 6.6707158626
3 0.2934001718 7.9838248026
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.558682171493088
@@ 2 2 -7.474703307280528
@@ 2 3 -7.426447440179166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 2 1 | 2 1 | 2 | | -0.601581 |
| 2 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 2 1 | 2 1 | 2 | | 0.625453 |
| 2 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8012 %
Double Excitation Contribution : 10.1988 %
||T1||/||T2|| : 2.9673
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 | | 0.920802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189527
Printed all double excitations greater than 0.063871
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= 0.293400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161165 4.385535
2 0.245144 6.670716
3 0.293400 7.983825
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 -7.426447440179165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 2 1 | 2 1 | 2 | | -0.601581 |
| 2 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 2 1 | 2 1 | 2 | | 0.625453 |
| 2 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8012 %
Double Excitation Contribution : 10.1988 %
||T1||/||T2|| : 2.9673
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 | | 0.920802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189527
Printed all double excitations greater than 0.063871
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= 0.245144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161165 4.385535
2 0.245144 6.670716
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 -7.474703307280527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 2 1 | 2 1 | 2 | | -0.601581 |
| 2 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 2 1 | 2 1 | 2 | | 0.625453 |
| 2 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161165 4.385535
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 -7.558682171493087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 2 1 | 2 1 | 2 | | -0.601581 |
| 2 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
*******************************************************************************
--------------------------
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= 0.286326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1385510142 3.7701648796
2 0.2374097309 6.4602474014
3 0.2863256806 7.7913181046
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.581296597817334
@@ 2 2 -7.482437881146050
@@ 2 3 -7.433521931373766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 2 1 | 2 1 | 2 | | 0.658216 |
| 2 1 | 3 1 | 3 | | 0.260248 |
| 2 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 2 1 | 2 1 | 2 | | 0.490389 |
| 2 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4446 %
||T1||/||T2|| : 6.3171
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 | | -0.333153 |
| 2 1 | 3 1 | 3 | | 0.908959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
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= 0.286326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138551 3.770165
2 0.237410 6.460247
3 0.286326 7.791318
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 -7.433521931373767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 2 1 | 2 1 | 2 | | 0.658216 |
| 2 1 | 3 1 | 3 | | 0.260248 |
| 2 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 2 1 | 2 1 | 2 | | 0.490389 |
| 2 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4446 %
||T1||/||T2|| : 6.3171
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 | | -0.333153 |
| 2 1 | 3 1 | 3 | | 0.908959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
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= 0.237410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138551 3.770165
2 0.237410 6.460247
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 -7.482437881146051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 2 1 | 2 1 | 2 | | 0.658216 |
| 2 1 | 3 1 | 3 | | 0.260248 |
| 2 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 2 1 | 2 1 | 2 | | 0.490389 |
| 2 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138551 3.770165
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 -7.581296597817334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 2 1 | 2 1 | 2 | | 0.658216 |
| 2 1 | 3 1 | 3 | | 0.260248 |
| 2 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
*******************************************************************************
--------------------------
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= 0.293400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611654405 4.3855347229
2 0.2451443047 6.6707158626
3 0.2934001718 7.9838248026
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.558682171493087
@@ 3 2 -7.474703307280531
@@ 3 3 -7.426447440179142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 3 1 | 2 1 | 2 | | -0.601581 |
| 3 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 3 1 | 2 1 | 2 | | 0.625453 |
| 3 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8012 %
Double Excitation Contribution : 10.1988 %
||T1||/||T2|| : 2.9673
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 | | 0.920802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189527
Printed all double excitations greater than 0.063871
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= 0.293400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161165 4.385535
2 0.245144 6.670716
3 0.293400 7.983825
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 -7.426447440179145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 3 1 | 2 1 | 2 | | -0.601581 |
| 3 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 3 1 | 2 1 | 2 | | 0.625453 |
| 3 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8012 %
Double Excitation Contribution : 10.1988 %
||T1||/||T2|| : 2.9673
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 | | 0.920802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189527
Printed all double excitations greater than 0.063871
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= 0.245144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161165 4.385535
2 0.245144 6.670716
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 -7.474703307280531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 3 1 | 2 1 | 2 | | -0.601581 |
| 3 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3287 %
Double Excitation Contribution : 9.6713 %
||T1||/||T2|| : 3.0561
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 | | 0.652329 |
| 3 1 | 2 1 | 2 | | 0.625453 |
| 3 1 | 4 1 | 4 | | -0.284933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062197
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161165 4.385535
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 -7.558682171493087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6569 %
Double Excitation Contribution : 10.3431 %
||T1||/||T2|| : 2.9442
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 | | 0.680495 |
| 3 1 | 2 1 | 2 | | -0.601581 |
| 3 1 | 4 1 | 4 | | 0.203719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064321
*******************************************************************************
--------------------------
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= 0.286326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1385510142 3.7701648796
2 0.2374097309 6.4602474014
3 0.2863256806 7.7913181046
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.581296597817333
@@ 3 2 -7.482437881146052
@@ 3 3 -7.433521931373750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 3 1 | 2 1 | 2 | | 0.658216 |
| 3 1 | 3 1 | 3 | | 0.260248 |
| 3 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 3 1 | 2 1 | 2 | | 0.490389 |
| 3 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4446 %
||T1||/||T2|| : 6.3171
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 | | -0.333153 |
| 3 1 | 3 1 | 3 | | 0.908959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
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= 0.286326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138551 3.770165
2 0.237410 6.460247
3 0.286326 7.791318
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 -7.433521931373750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 3 1 | 2 1 | 2 | | 0.658216 |
| 3 1 | 3 1 | 3 | | 0.260248 |
| 3 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 3 1 | 2 1 | 2 | | 0.490389 |
| 3 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4446 %
||T1||/||T2|| : 6.3171
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 | | -0.333153 |
| 3 1 | 3 1 | 3 | | 0.908959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
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= 0.237410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138551 3.770165
2 0.237410 6.460247
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 -7.482437881146053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 3 1 | 2 1 | 2 | | 0.658216 |
| 3 1 | 3 1 | 3 | | 0.260248 |
| 3 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4374 %
||T1||/||T2|| : 6.3266
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 | | 0.774163 |
| 3 1 | 2 1 | 2 | | 0.490389 |
| 3 1 | 4 1 | 4 | | -0.317787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031225
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138551 3.770165
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 -7.581296597817333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6496 %
||T1||/||T2|| : 7.7214
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 | | -0.597969 |
| 3 1 | 2 1 | 2 | | 0.658216 |
| 3 1 | 3 1 | 3 | | 0.260248 |
| 3 1 | 4 1 | 4 | | -0.317973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025688
*******************************************************************************
--------------------------
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= 0.556421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894768054 7.8770645727
2 0.5022331831 13.6664601073
3 0.5564213288 15.1409945593
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.430370806556400
@@ 4 2 -7.217614428936890
@@ 4 3 -7.163426283246668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8402 %
Double Excitation Contribution : 10.1598 %
||T1||/||T2|| : 2.9737
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 | | 0.935428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2432 %
Double Excitation Contribution : 76.7568 %
||T1||/||T2|| : 0.5503
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 | | -0.108028 |
| 4 1 | 2 1 | 2 | | -0.283877 |
| 4 1 | 3 1 | 3 | | -0.362626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8481
Printed all single excitations greater than 0.096422
Printed all double excitations greater than 0.175222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2631 %
Double Excitation Contribution : 24.7369 %
||T1||/||T2|| : 1.7443
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 | | 0.850560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118459 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146073 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146073 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.138114 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.114278 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104530 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.115459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.173509
Printed all double excitations greater than 0.099472
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= 0.556421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289477 7.877065
2 0.502233 13.666460
3 0.556421 15.140995
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 -7.163426283246666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8402 %
Double Excitation Contribution : 10.1598 %
||T1||/||T2|| : 2.9737
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 | | 0.935428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2432 %
Double Excitation Contribution : 76.7568 %
||T1||/||T2|| : 0.5503
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 | | -0.108028 |
| 4 1 | 2 1 | 2 | | -0.283877 |
| 4 1 | 3 1 | 3 | | -0.362626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8481
Printed all single excitations greater than 0.096422
Printed all double excitations greater than 0.175222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2631 %
Double Excitation Contribution : 24.7369 %
||T1||/||T2|| : 1.7443
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 | | 0.850560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118459 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146073 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146073 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.138114 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.114278 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104530 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.115459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.173509
Printed all double excitations greater than 0.099472
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= 0.502233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289477 7.877065
2 0.502233 13.666460
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 -7.217614428936888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8402 %
Double Excitation Contribution : 10.1598 %
||T1||/||T2|| : 2.9737
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 | | 0.935428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2432 %
Double Excitation Contribution : 76.7568 %
||T1||/||T2|| : 0.5503
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 | | -0.108028 |
| 4 1 | 2 1 | 2 | | -0.283877 |
| 4 1 | 3 1 | 3 | | -0.362626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8481
Printed all single excitations greater than 0.096422
Printed all double excitations greater than 0.175222
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289477 7.877065
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 -7.430370806556399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8402 %
Double Excitation Contribution : 10.1598 %
||T1||/||T2|| : 2.9737
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 | | 0.935428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063749
*******************************************************************************
--------------------------
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= 0.566697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896049706 7.8805521248
2 0.5449843630 14.8297788906
3 0.5666966603 15.4206005552
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.430242641372097
@@ 4 2 -7.174863248977168
@@ 4 3 -7.153150951651959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5345 %
||T1||/||T2|| : 6.2013
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 | | 0.973943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5975 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4025 %
||T1||/||T2|| : 6.3737
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 | | -0.794817 |
| 4 1 | 3 1 | 3 | | -0.557500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6366 %
||T1||/||T2|| : 6.0768
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 | | -0.567955 |
| 4 1 | 3 1 | 3 | | 0.801901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036019 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.045161 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.037760 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043017 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.052481 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.045121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032475
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= 0.566697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289605 7.880552
2 0.544984 14.829779
3 0.566697 15.420601
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 -7.153150951651960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5345 %
||T1||/||T2|| : 6.2013
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 | | 0.973943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5975 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4025 %
||T1||/||T2|| : 6.3737
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 | | -0.794817 |
| 4 1 | 3 1 | 3 | | -0.557500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6366 %
||T1||/||T2|| : 6.0768
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 | | -0.567955 |
| 4 1 | 3 1 | 3 | | 0.801901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036019 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.045161 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.037760 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043017 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.052481 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.045121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032475
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= 0.544984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289605 7.880552
2 0.544984 14.829779
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 -7.174863248977167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5345 %
||T1||/||T2|| : 6.2013
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 | | 0.973943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5975 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4025 %
||T1||/||T2|| : 6.3737
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 | | -0.794817 |
| 4 1 | 3 1 | 3 | | -0.557500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289605 7.880552
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 -7.430242641372097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4655 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5345 %
||T1||/||T2|| : 6.2013
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 | | 0.973943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031840
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6797664880
Total MP2 energy: -7.7107954017
Total CC2 energy: -7.7108581688
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1257242 | 3.42113 | 27593.281 | 96.70 |
| ^1A1 | 2 | 0.2261800 | 6.15467 | 49640.780 | 95.27 |
| ^1A1 | 3 | 0.2375204 | 6.46326 | 52129.691 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1045868 | 2.84595 | 22954.149 | 99.55 |
| ^3A1 | 2 | 0.2085181 | 5.67407 | 45764.437 | 99.21 |
| ^3A1 | 3 | 0.2331953 | 6.34557 | 51180.458 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1707318 | 4.64585 | 37471.299 | 95.61 |
| ^1B1 | 2 | 0.2518451 | 6.85305 | 55273.607 | 95.30 |
| ^1B1 | 3 | 0.3030920 | 8.24755 | 66521.012 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1427381 | 3.88410 | 31327.383 | 99.52 |
| ^3B1 | 2 | 0.2431493 | 6.61643 | 53365.097 | 98.84 |
| ^3B1 | 3 | 0.2948079 | 8.02213 | 64702.847 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1707318 | 4.64585 | 37471.299 | 95.61 |
| ^1B2 | 2 | 0.2518451 | 6.85305 | 55273.607 | 95.30 |
| ^1B2 | 3 | 0.3030920 | 8.24755 | 66521.012 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1427381 | 3.88410 | 31327.383 | 99.52 |
| ^3B2 | 2 | 0.2431493 | 6.61643 | 53365.097 | 98.84 |
| ^3B2 | 3 | 0.2948079 | 8.02213 | 64702.847 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2979511 | 8.10766 | 65392.700 | 95.29 |
| ^1A2 | 2 | 0.5539837 | 15.07466 | 121585.366 | 94.89 |
| ^1A2 | 3 | 0.5781287 | 15.73168 | 126884.585 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2989271 | 8.13422 | 65606.907 | 99.06 |
| ^3A2 | 2 | 0.5537416 | 15.06807 | 121532.225 | 99.17 |
| ^3A2 | 3 | 0.5773496 | 15.71048 | 126713.579 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5851339278
2 ^1A1 -7.4846781309
3 ^1A1 -7.4733378162
1 ^3A1 -7.6062713684
2 ^3A1 -7.5023400490
3 ^3A1 -7.4776628430
1 ^1B1 -7.5401263669
2 ^1B1 -7.4590130841
3 ^1B1 -7.4077661355
1 ^3B1 -7.5681201063
2 ^3B1 -7.4677088947
3 ^3B1 -7.4160503041
1 ^1B2 -7.5401263669
2 ^1B2 -7.4590130841
3 ^1B2 -7.4077661355
1 ^3B2 -7.5681201063
2 ^3B2 -7.4677088947
3 ^3B2 -7.4160503041
1 ^1A2 -7.4129071000
2 ^1A2 -7.1568744739
3 ^1A2 -7.1327294581
1 ^3A2 -7.4119311030
2 ^3A2 -7.1571166022
3 ^3A2 -7.1335086148
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7108581688
Total CCSD energy: -7.7198476124
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1169489 | 3.18234 | 25667.327 | 90.78 |
| ^1A1 | 2 | 0.2180858 | 5.93442 | 47864.302 | 89.91 |
| ^1A1 | 3 | 0.2312683 | 6.29313 | 50757.515 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1028358 | 2.79830 | 22569.848 | 98.81 |
| ^3A1 | 2 | 0.2033058 | 5.53223 | 44620.474 | 97.98 |
| ^3A1 | 3 | 0.2273155 | 6.18557 | 49889.987 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 |
| ^1B1 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 |
| ^1B1 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 |
| ^3B1 | 2 | 0.2374097 | 6.46025 | 52105.412 | 97.56 |
| ^3B1 | 3 | 0.2863257 | 7.79132 | 62841.222 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 |
| ^1B2 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 |
| ^1B2 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 |
| ^3B2 | 2 | 0.2374097 | 6.46025 | 52105.412 | 97.56 |
| ^3B2 | 3 | 0.2863257 | 7.79132 | 62841.222 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2894768 | 7.87706 | 63532.814 | 89.84 |
| ^1A2 | 2 | 0.5022332 | 13.66646 | 110227.442 | 23.24 |
| ^1A2 | 3 | 0.5564213 | 15.14099 | 122120.365 | 75.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2896050 | 7.88055 | 63560.943 | 97.47 |
| ^3A2 | 2 | 0.5449844 | 14.82978 | 119610.240 | 97.60 |
| ^3A2 | 3 | 0.5666967 | 15.42060 | 124375.539 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6028986657
2 ^1A1 -7.5017618034
3 ^1A1 -7.4885793558
1 ^3A1 -7.6170118170
2 ^3A1 -7.5165417732
3 ^3A1 -7.4925321027
1 ^1B1 -7.5586821734
2 ^1B1 -7.4747033091
3 ^1B1 -7.4264474420
1 ^3B1 -7.5812966005
2 ^3B1 -7.4824378852
3 ^3B1 -7.4335219354
1 ^1B2 -7.5586821734
2 ^1B2 -7.4747033091
3 ^1B2 -7.4264474420
1 ^3B2 -7.5812966005
2 ^3B2 -7.4824378852
3 ^3B2 -7.4335219354
1 ^1A2 -7.4303708083
2 ^1A2 -7.2176144291
3 ^1A2 -7.1634262849
1 ^3A2 -7.4302426454
2 ^3A2 -7.1748632528
3 ^3A2 -7.1531509556
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7198476124
Total CC3 energy: -7.7198476120
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1169490 | 3.18234 | 25667.328 | 90.78 |
| ^1A1 | 2 | 0.2180858 | 5.93442 | 47864.303 | 89.91 |
| ^1A1 | 3 | 0.2312683 | 6.29313 | 50757.515 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1028358 | 2.79830 | 22569.848 | 98.81 |
| ^3A1 | 2 | 0.2033058 | 5.53223 | 44620.474 | 97.98 |
| ^3A1 | 3 | 0.2273155 | 6.18557 | 49889.988 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 |
| ^1B1 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 |
| ^1B1 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 |
| ^3B1 | 2 | 0.2374097 | 6.46025 | 52105.413 | 97.56 |
| ^3B1 | 3 | 0.2863257 | 7.79132 | 62841.223 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 |
| ^1B2 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 |
| ^1B2 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 |
| ^3B2 | 2 | 0.2374097 | 6.46025 | 52105.413 | 97.56 |
| ^3B2 | 3 | 0.2863257 | 7.79132 | 62841.223 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2894768 | 7.87706 | 63532.815 | 89.84 |
| ^1A2 | 2 | 0.5022332 | 13.66646 | 110227.442 | 23.24 |
| ^1A2 | 3 | 0.5564213 | 15.14099 | 122120.365 | 75.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2896050 | 7.88055 | 63560.944 | 97.47 |
| ^3A2 | 2 | 0.5449844 | 14.82978 | 119610.241 | 97.60 |
| ^3A2 | 3 | 0.5666967 | 15.42060 | 124375.539 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6028986617
2 ^1A1 -7.5017618007
3 ^1A1 -7.4885793527
1 ^3A1 -7.6170118167
2 ^3A1 -7.5165417700
3 ^3A1 -7.4925320984
1 ^1B1 -7.5586821715
2 ^1B1 -7.4747033073
3 ^1B1 -7.4264474402
1 ^3B1 -7.5812965978
2 ^3B1 -7.4824378811
3 ^3B1 -7.4335219314
1 ^1B2 -7.5586821715
2 ^1B2 -7.4747033073
3 ^1B2 -7.4264474402
1 ^3B2 -7.5812965978
2 ^3B2 -7.4824378811
3 ^3B2 -7.4335219314
1 ^1A2 -7.4303708066
2 ^1A2 -7.2176144289
3 ^1A2 -7.1634262832
1 ^3A2 -7.4302426414
2 ^3A2 -7.1748632490
3 ^3A2 -7.1531509517
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1287.201 405.976
Date and time (Linux) : Sat Jan 18 07:33:40 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 30 seconds
Total wall time used in DALTON: 6 minutes 47 seconds
Date and time (Linux) : Sat Jan 18 07:33:40 2020
Host name : cribbar001
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