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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare101
* 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 1.700
*******************************************************************
*********** 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 -0.21352677 Isotope 1
1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.713171 0.000000 1.000000 0.000000
IC 0.713171 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 708636.94 MHz ( 23.637584 cm-1)
@ Nuclear repulsion energy : 1.764705882353 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 0.84589292 2.15004521 7.17177885
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.36 seconds
Total CPU time used in HERMIT: 2.68 seconds
Total wall time used in HERMIT: 0.69 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
-2.536302 -0.541237 -0.158663 -0.067799
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
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 0.88 seconds
WALL time used in FORMSUP is 0.32 seconds
@ 1 -7.78857477456 1.00D+00 -7.79D+00 2 0 0 0
Virial theorem: -V/T = 1.890517
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.82429896675 1.78D-01 -3.57D-02 2 0 0 0
Virial theorem: -V/T = 1.920846
@ MULPOP Li 0.31; H -0.31;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.82872443078 5.30D-02 -4.43D-03 2 0 0 0
Virial theorem: -V/T = 1.924394
@ MULPOP Li 0.29; H -0.29;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.82968557394 1.76D-02 -9.61D-04 2 0 0 0
Virial theorem: -V/T = 1.925445
@ MULPOP Li 0.30; H -0.30;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.82986777304 3.71D-03 -1.82D-04 2 0 0 0
Virial theorem: -V/T = 1.925779
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 6 -7.82987766497 4.96D-04 -9.89D-06 2 0 0 0
Virial theorem: -V/T = 1.925835
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 7 -7.82987781033 4.86D-05 -1.45D-07 2 0 0 0
Virial theorem: -V/T = 1.925848
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 8 -7.82987781110 5.27D-06 -7.73D-10 2 0 0 0
Virial theorem: -V/T = 1.925849
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 9 -7.82987781111 9.44D-07 -7.70D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.829877811113 9.44D-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 -2.44460563 -0.31882473 0.00169596 0.04924904 0.05997349
0.14720068 0.17203405 0.18235253 0.19341131 0.35570153
0.38985760 0.44349651 0.46400666 0.47776727 0.51065642
0.68424509 0.80218499 0.92809756 1.00482850 1.01466781
1.11905533 1.22752690
2 B1 0.03179257 0.10516477 0.17895255 0.28375044 0.45604358
0.49627495 0.50254514 0.65432200 0.98850547 1.19180988
1.25528851 1.25941082 1.36087449 1.37467477 1.67738127
1.97748963 2.72727984 3.60073422 4.28566340 5.29136096
3 B2 0.03179257 0.10516477 0.17895255 0.28375044 0.45604358
0.49627495 0.50254514 0.65432200 0.98850547 1.19180988
1.25528851 1.25941082 1.36087449 1.37467477 1.67738127
1.97748963 2.72727984 3.60073422 4.28566340 5.29136096
4 A2 0.17203405 0.46400666 0.51065642 1.00482850 1.22752690
1.25528524 1.33923599 1.98474870 3.06540877 6.36707187
8.88878101
E(LUMO) : 0.00169596 au (symmetry 1)
- E(HOMO) : -0.31882473 au (symmetry 1)
------------------------------------------
gap : 0.32052069 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.335 0.429
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.829877811113
@ Nuclear repulsion: 1.764705882353
@ Electronic energy: -9.594583693466
@ Final gradient norm: 0.000000943896
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
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 0.9918 -0.0054 0.0091 -0.0188 0.0482 0.0220 0.0000
2 Li :s 0.0032 0.3394 0.0654 0.0137 -0.0131 0.1081 0.0000
3 Li :s 0.0002 0.0000 11.9496 -16.6222 35.8005 37.4701 0.0000
4 Li :s -0.0186 0.3716 -19.8017 36.7582 -57.3072 -70.4192 -0.0000
5 Li :s 0.0007 0.0092 2.7186 -4.1192 5.3984 4.6193 0.0000
6 Li :pz -0.0052 0.1465 -0.0443 0.0227 0.0559 0.0056 0.0000
7 Li :pz -0.0223 0.0859 0.0697 2.5249 1.4123 -5.7678 -0.0000
8 Li :pz -0.0008 0.0485 0.1770 1.3700 1.8312 -1.0957 -0.0000
9 Li :pz 0.0002 0.0021 -0.5621 -1.3292 -1.0766 0.6436 0.0000
10 Li :dxx -0.0002 -0.0029 -0.0258 -0.0259 -0.0666 -0.0386 0.4127
11 Li :dyy -0.0002 -0.0029 -0.0258 -0.0259 -0.0666 -0.0386 -0.4127
12 Li :dzz -0.0014 0.0112 -0.0381 0.1924 -0.0935 -0.4935 -0.0000
13 Li :dxx -0.0018 -0.0055 0.1711 -0.4307 0.2241 2.1035 -1.8494
14 Li :dyy -0.0018 -0.0055 0.1711 -0.4307 0.2241 2.1035 1.8494
15 Li :dzz 0.0044 0.0065 0.1680 -0.5900 0.5630 1.1591 0.0000
16 Li :dxx 0.0028 -0.0312 2.1605 -4.1115 6.3169 7.9973 0.9125
17 Li :dyy 0.0028 -0.0312 2.1605 -4.1115 6.3169 7.9973 -0.9125
18 Li :dzz 0.0022 -0.0277 2.3245 -3.7702 6.5937 9.4623 0.0000
19 Li :fxxz 0.0013 0.0053 0.0128 -0.0950 -0.0023 0.3852 0.0144
20 Li :fyyz 0.0013 0.0053 0.0128 -0.0950 -0.0023 0.3852 -0.0144
21 Li :fzzz 0.0009 0.0095 0.0024 -0.0598 -0.0090 0.1768 0.0000
22 Li :fxxz 0.0017 0.0025 0.0087 -0.2086 -0.0660 0.8146 -0.0410
23 Li :fyyz 0.0017 0.0025 0.0087 -0.2086 -0.0660 0.8146 0.0410
24 Li :fzzz 0.0017 0.0029 0.0359 -0.1510 0.0220 0.8624 0.0000
25 Li :g500 0.0004 0.0001 -0.0072 -0.0003 -0.0107 -0.0581 0.1406
26 Li :g500 0.0008 0.0002 -0.0145 -0.0006 -0.0215 -0.1162 -0.0000
27 Li :g500 0.0000 -0.0004 -0.0118 0.0311 -0.0354 -0.0886 0.1412
28 Li :g500 0.0004 0.0001 -0.0072 -0.0003 -0.0107 -0.0581 -0.1406
29 Li :g500 0.0000 -0.0004 -0.0118 0.0311 -0.0354 -0.0886 -0.1412
30 Li :g500 -0.0004 0.0003 -0.0036 0.0383 -0.0187 -0.0476 -0.0000
31 H :s 0.1114 0.8957 -0.1249 0.1220 0.1416 0.1430 -0.0000
32 H :s -0.0169 -0.0306 0.0367 0.0022 0.0627 0.1980 0.0000
33 H :s -0.0298 -0.1511 0.0057 -1.6771 -0.7420 5.2873 0.0000
34 H :s -0.0314 -0.0384 -1.1624 -2.3191 -3.7557 -6.0346 -0.0000
35 H :pz -0.0086 -0.0050 0.0138 -0.0295 0.0114 0.1556 0.0000
36 H :pz 0.0151 0.0007 -0.0497 0.1173 -0.0472 -0.6305 -0.0000
37 H :pz -0.0060 -0.0233 -0.0072 0.2716 0.0783 -0.8666 -0.0000
41 H :dxx -0.0006 0.0001 0.0057 0.0095 0.0152 0.0077 -0.0017
42 H :dyy -0.0006 0.0001 0.0057 0.0095 0.0152 0.0077 0.0017
43 H :dzz -0.0008 0.0045 0.0056 -0.0095 0.0104 0.0585 0.0000
44 H :fxxz -0.0019 -0.0015 0.0047 -0.0101 0.0042 0.0542 -0.0001
45 H :fyyz -0.0019 -0.0015 0.0047 -0.0101 0.0042 0.0542 0.0001
46 H :fzzz -0.0023 -0.0019 0.0050 -0.0101 0.0046 0.0548 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0676 0.0481 0.0587 -0.1220 0.0113
2 Li :s -0.2672 0.1305 -0.0398 -0.3750 -0.1488
3 Li :s -48.1308 40.8211 66.5540 25.3844 36.8495
4 Li :s 87.0394 -42.3657-109.8928 -64.8507 -54.9815
5 Li :s -5.8746 2.1337 4.5389 3.6279 2.7697
6 Li :pz 0.0211 -0.0866 -0.0024 -0.0333 0.0493
7 Li :pz -0.1862 5.0621 -15.0154 0.5208 7.7964
8 Li :pz 0.7236 5.2325 2.3107 -3.2136 0.8613
9 Li :pz -0.1071 -1.3478 -0.0997 0.4839 -0.2901
10 Li :dxx -0.0624 -0.1160 0.4891 -0.1023 0.3572
11 Li :dyy -0.0624 -0.1160 0.4891 -0.1023 0.3572
12 Li :dzz 0.0379 -0.2422 -2.8992 1.8843 0.2744
13 Li :dxx 0.5662 0.2008 3.7202 -0.5654 -3.8148
14 Li :dyy 0.5662 0.2008 3.7202 -0.5654 -3.8148
15 Li :dzz -0.6014 1.2820 9.0787 -7.2136 0.5454
16 Li :dxx -10.2838 5.0106 14.4830 7.4874 7.0984
17 Li :dyy -10.2838 5.0106 14.4830 7.4874 7.0984
18 Li :dzz -8.9585 6.8758 17.1591 6.5279 5.5900
19 Li :fxxz 0.0727 -0.0136 1.1733 -0.1973 -0.4410
20 Li :fyyz 0.0727 -0.0136 1.1733 -0.1973 -0.4410
21 Li :fzzz 0.0031 -0.0765 0.4316 0.0225 -0.1750
22 Li :fxxz 0.2425 -0.1072 2.8696 -0.9533 -1.0233
23 Li :fyyz 0.2425 -0.1072 2.8696 -0.9533 -1.0233
24 Li :fzzz 0.2857 0.2320 3.1819 -1.0441 -1.0956
25 Li :g500 -0.0442 -0.0230 0.0280 -0.0265 0.1902
26 Li :g500 -0.0884 -0.0459 0.0559 -0.0530 0.3805
27 Li :g500 -0.0080 -0.0874 -0.5129 0.5021 0.1162
28 Li :g500 -0.0442 -0.0230 0.0280 -0.0265 0.1902
29 Li :g500 -0.0080 -0.0874 -0.5129 0.5021 0.1162
30 Li :g500 0.0300 -0.0505 -0.6001 0.5513 -0.0465
31 H :s -0.0434 -0.2293 -0.2173 -0.2733 0.3031
32 H :s 0.0441 0.2135 0.3792 0.1865 -0.2132
33 H :s 1.2795 -1.7579 18.5923 -5.9178 -6.7737
34 H :s -5.5165 -18.5379 -37.8601 24.8699 5.1265
35 H :pz 0.0215 0.0230 0.3037 0.0845 -0.1679
36 H :pz -0.0891 -0.0792 -1.2889 -0.2626 0.6760
37 H :pz -0.1159 0.2803 -2.8816 0.6680 0.9994
41 H :dxx 0.0021 0.0484 -0.0062 0.0441 -0.0059
42 H :dyy 0.0021 0.0484 -0.0062 0.0441 -0.0059
43 H :dzz 0.0004 0.0189 0.1252 0.0362 -0.0463
44 H :fxxz 0.0074 0.0074 0.1031 0.0324 -0.0582
45 H :fyyz 0.0074 0.0074 0.1031 0.0324 -0.0582
46 H :fzzz 0.0074 0.0089 0.1051 0.0324 -0.0599
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0184 -0.0669 0.0236 0.1097 -0.0224 0.0000 0.0375
2 Li :px -0.0297 -0.1370 0.2777 0.4415 0.7022 0.0000 0.3319
3 Li :px -0.5550 -2.1913 0.3369 -2.9007 0.1754 -0.0000 0.1654
4 Li :px 1.2730 1.3118 -0.1276 0.9816 -0.0397 0.0000 -0.0464
5 Li :dxz -0.1401 -0.0201 0.9004 -0.2808 1.7824 0.0000 -0.9816
6 Li :dxz 0.3986 -0.3741 -3.7513 -0.1243 -7.5335 -0.0000 4.6105
7 Li :dxz -0.1761 0.3185 1.7906 0.0281 1.5396 0.0000 -0.9699
8 Li :fxxx 0.0038 -0.0016 -0.0192 0.0014 0.0244 0.0830 0.0904
9 Li :fxyy 0.0038 -0.0016 -0.0192 0.0014 0.0244 -0.2489 0.0904
10 Li :fxzz -0.0326 -0.0729 0.0581 -0.2089 -0.0516 -0.0000 -0.1943
11 Li :fxxx 0.0443 0.1104 -0.0153 0.3092 -0.2217 -0.2637 -0.2400
12 Li :fxyy 0.0443 0.1104 -0.0153 0.3092 -0.2217 0.7910 -0.2400
13 Li :fxzz 0.0438 0.0964 -0.0993 0.3210 0.4914 0.0000 0.6486
14 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 0.0069 -0.2959
15 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 -0.0208 -0.2959
16 Li :g500 -0.0435 0.0035 0.3019 -0.0642 0.6429 0.0000 -0.3134
17 H :px 0.0011 0.0028 0.0307 -0.0032 -0.2786 0.0000 -0.3759
18 H :px -0.0020 -0.0213 -0.1014 0.0249 1.0466 -0.0000 1.4413
19 H :px 0.1455 0.2865 -0.1356 0.7947 -1.0036 0.0000 -0.6896
21 H :dxz -0.0071 -0.0167 0.0025 -0.0470 -0.0182 0.0000 -0.0232
22 H :fxxx 0.0002 0.0016 0.0115 -0.0022 -0.1011 -0.0012 -0.1410
23 H :fxyy 0.0002 0.0016 0.0115 -0.0022 -0.1011 0.0035 -0.1410
24 H :fxzz 0.0000 0.0010 0.0114 -0.0033 -0.1036 0.0000 -0.1400
Orbital 8 9 10
1 Li :px 0.3138 -0.0020 -0.0442
2 Li :px 2.7596 1.9059 -0.4039
3 Li :px 2.5141 0.1350 -0.0167
4 Li :px -0.6626 -0.0230 0.0040
5 Li :dxz 0.8534 3.6409 0.0051
6 Li :dxz -0.8264 -12.1978 0.6968
7 Li :dxz 0.0924 1.4872 -0.0576
8 Li :fxxx -0.0231 -0.0881 -0.1482
9 Li :fxyy -0.0231 -0.0881 -0.1482
10 Li :fxzz 0.5150 0.1309 0.3903
11 Li :fxxx -0.7267 -0.1889 0.1102
12 Li :fxyy -0.7267 -0.1889 0.1102
13 Li :fxzz -0.7785 -0.1052 -0.2879
14 Li :g500 0.0752 1.1452 -0.3440
15 Li :g500 0.0752 1.1452 -0.3440
16 Li :g500 0.2313 1.2802 0.1579
17 H :px 0.0321 -0.0814 1.0034
18 H :px -0.0868 0.3768 -3.7637
19 H :px -1.9040 -1.4590 1.4141
20 H :dxz -0.0144 0.0030 0.0128
21 H :dxz 0.0987 -0.0207 -0.0556
22 H :fxxx 0.0108 -0.0303 0.3673
23 H :fxyy 0.0108 -0.0303 0.3673
24 H :fxzz 0.0136 -0.0285 0.3700
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0184 -0.0669 0.0236 0.1097 -0.0224 0.0000 0.0375
2 Li :py -0.0297 -0.1370 0.2777 0.4415 0.7022 0.0000 0.3319
3 Li :py -0.5550 -2.1913 0.3369 -2.9007 0.1754 -0.0000 0.1654
4 Li :py 1.2730 1.3118 -0.1276 0.9816 -0.0397 0.0000 -0.0464
5 Li :dyz -0.1401 -0.0201 0.9004 -0.2808 1.7824 0.0000 -0.9816
6 Li :dyz 0.3986 -0.3741 -3.7513 -0.1243 -7.5335 -0.0000 4.6105
7 Li :dyz -0.1761 0.3185 1.7906 0.0281 1.5396 0.0000 -0.9699
8 Li :fxxy 0.0038 -0.0016 -0.0192 0.0014 0.0244 -0.2489 0.0904
9 Li :fyyy 0.0038 -0.0016 -0.0192 0.0014 0.0244 0.0830 0.0904
10 Li :fyzz -0.0326 -0.0729 0.0581 -0.2089 -0.0516 0.0000 -0.1943
11 Li :fxxy 0.0443 0.1104 -0.0153 0.3092 -0.2217 0.7910 -0.2400
12 Li :fyyy 0.0443 0.1104 -0.0153 0.3092 -0.2217 -0.2637 -0.2400
13 Li :fyzz 0.0438 0.0964 -0.0993 0.3210 0.4914 -0.0000 0.6486
14 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 -0.0208 -0.2959
15 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 0.0069 -0.2959
16 Li :g500 -0.0435 0.0035 0.3019 -0.0642 0.6429 0.0000 -0.3134
17 H :py 0.0011 0.0028 0.0307 -0.0032 -0.2786 -0.0000 -0.3759
18 H :py -0.0020 -0.0213 -0.1014 0.0249 1.0466 0.0000 1.4413
19 H :py 0.1455 0.2865 -0.1356 0.7947 -1.0036 -0.0000 -0.6896
21 H :dyz -0.0071 -0.0167 0.0025 -0.0470 -0.0182 0.0000 -0.0232
22 H :fxxy 0.0002 0.0016 0.0115 -0.0022 -0.1011 0.0035 -0.1410
23 H :fyyy 0.0002 0.0016 0.0115 -0.0022 -0.1011 -0.0012 -0.1410
24 H :fyzz 0.0000 0.0010 0.0114 -0.0033 -0.1036 -0.0000 -0.1400
Orbital 8 9 10
1 Li :py 0.3138 -0.0020 -0.0442
2 Li :py 2.7596 1.9059 -0.4039
3 Li :py 2.5141 0.1350 -0.0167
4 Li :py -0.6626 -0.0230 0.0040
5 Li :dyz 0.8534 3.6409 0.0051
6 Li :dyz -0.8264 -12.1978 0.6968
7 Li :dyz 0.0924 1.4872 -0.0576
8 Li :fxxy -0.0231 -0.0881 -0.1482
9 Li :fyyy -0.0231 -0.0881 -0.1482
10 Li :fyzz 0.5150 0.1309 0.3903
11 Li :fxxy -0.7267 -0.1889 0.1102
12 Li :fyyy -0.7267 -0.1889 0.1102
13 Li :fyzz -0.7785 -0.1052 -0.2879
14 Li :g500 0.0752 1.1452 -0.3440
15 Li :g500 0.0752 1.1452 -0.3440
16 Li :g500 0.2313 1.2802 0.1579
17 H :py 0.0321 -0.0814 1.0034
18 H :py -0.0868 0.3768 -3.7637
19 H :py -1.9040 -1.4590 1.4141
20 H :dyz -0.0144 0.0030 0.0128
21 H :dyz 0.0987 -0.0207 -0.0556
22 H :fxxy 0.0108 -0.0303 0.3673
23 H :fyyy 0.0108 -0.0303 0.3673
24 H :fyzz 0.0136 -0.0285 0.3700
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8255 -1.6283 -0.9507 3.0726 0.0926 -0.0000 0.3300
2 Li :dxy 3.6987 7.6127 4.2743 -11.4882 0.1839 -0.0000 -0.7632
3 Li :dxy -1.8250 -1.6054 -0.8384 1.4350 -0.0186 -0.0000 0.0845
4 Li :fxyz -0.0289 0.2203 -0.4324 -0.1594 0.1355 -0.0000 1.7196
5 Li :fxyz 0.0820 -0.6752 1.1398 0.0868 0.0156 0.0000 -1.0607
6 Li :g500 -0.2812 -0.5793 -0.3106 1.0755 -0.1382 0.2887 0.0636
7 Li :g500 -0.2812 -0.5793 -0.3106 1.0755 -0.1382 -0.2887 0.0636
8 Li :g500 -0.2824 -0.5500 -0.3724 1.0711 0.6870 0.0000 0.1161
9 H :dxy -0.0009 0.0052 -0.0102 0.0001 0.0365 -0.0000 0.0289
10 H :dxy 0.0034 -0.0394 0.0795 0.0189 -0.2583 -0.0000 -0.1990
11 H :fxyz 0.0003 0.0049 -0.0073 -0.0066 0.0013 0.0000 0.0159
Orbital 8 9 10
1 Li :dxy -0.8052 0.7564 0.0727
2 Li :dxy 9.9185 0.2421 1.5603
3 Li :dxy -0.9568 -0.0152 -0.1439
4 Li :fxyz 0.0041 1.0785 0.1854
5 Li :fxyz -0.0036 -0.4072 -0.1280
6 Li :g500 -1.0962 -0.0917 -0.1776
7 Li :g500 -1.0962 -0.0917 -0.1776
8 Li :g500 -1.0992 0.2807 -0.2072
9 H :dxy 0.0012 0.1648 -0.0886
10 H :dxy -0.0206 -1.7301 -0.1043
11 H :fxyz 0.0150 0.0113 1.0374
Total CPU time used in SIRIUS : 1.43 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
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 -2.4446
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 : -7.8607421275196856
Iter. 1: Coupled cluster CC2 energy : -7.8607400306001711
Iter. 2: Coupled cluster CC2 energy : -7.8607982117307174
Iter. 3: Coupled cluster CC2 energy : -7.8608001025581364
Iter. 4: Coupled cluster CC2 energy : -7.8607991081746995
Iter. 5: Coupled cluster CC2 energy : -7.8607994388211155
Iter. 6: Coupled cluster CC2 energy : -7.8607994715093827
Iter. 7: Coupled cluster CC2 energy : -7.8607994618511530
CC2 energy converged to within 0.10D-07 is -7.860799461851
Final 2-norm of the CC vector function: 1.61790661D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8298778111
Total MP2 energy: -7.8607421275
Total CC2 energy: -7.8607994619
+--------------------------------------------+
! 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 0.1474088185 4.0111979973
2 0.2386284015 6.4934091170
3 0.2536275499 6.9015567077
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.713390643308800
@@ 1 2 -7.622171060337149
@@ 1 3 -7.607171911909390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5275 %
Double Excitation Contribution : 3.4725 %
||T1||/||T2|| : 5.2723
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 | | 0.805194 |
| 1 1 | 3 1 | 3 | | -0.507620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058655 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.040197 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.078192 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061565 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.058128 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.047380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5165 %
Double Excitation Contribution : 4.4835 %
||T1||/||T2|| : 4.6156
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 | | -0.218434 |
| 1 1 | 2 1 | 2 | | 0.873233 |
| 1 1 | 3 1 | 3 | | -0.243383 |
| 1 1 | 6 1 | 6 | | -0.224562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082973 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061685 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.083714 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.078930 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.065357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9110 %
Double Excitation Contribution : 4.0890 %
||T1||/||T2|| : 4.8431
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 | | 0.509542 |
| 1 1 | 2 1 | 2 | | 0.344565 |
| 1 1 | 3 1 | 3 | | 0.706344 |
| 1 1 | 7 1 | 7 | | -0.234113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052205 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.054655 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.045498 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.065045 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.043565 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061694 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064740 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.046382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040443
--------------------------
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 0.1279616782 3.4820143904
2 0.2216350620 6.0309968251
3 0.2493794441 6.7859598677
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.732837783625165
@@ 1 2 -7.639164399900096
@@ 1 3 -7.611420017744447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5221 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4779 %
||T1||/||T2|| : 14.4303
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 | | 0.762056 |
| 1 1 | 3 1 | 3 | | -0.525680 |
| 1 1 | 7 1 | 7 | | 0.248753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016846 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026305 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021026 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021956 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.017032 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.015997 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2341 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7659 %
||T1||/||T2|| : 11.3828
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 | | 0.831632 |
| 1 1 | 4 1 | 4 | | 0.317007 |
| 1 1 | 6 1 | 6 | | -0.242025 |
| 1 1 | 7 1 | 7 | | -0.257995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035840 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017757 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025232 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027790 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.028897 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.029593 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.019044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8451 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1549 %
||T1||/||T2|| : 9.2514
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 | | 0.608531 |
| 1 1 | 3 1 | 3 | | 0.706923 |
| 1 1 | 6 1 | 6 | | 0.213557 |
| 1 1 | 7 1 | 7 | | -0.228350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050453 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032647 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035601 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.025366 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025219 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030289 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.022279 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021493
*******************************************************************************
--------------------------
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 0.1873884305 5.0990985778
2 0.2673113814 7.2739127028
3 0.3162827201 8.6064906163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.673411031387864
@@ 2 2 -7.593488080458900
@@ 2 3 -7.544516741727072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6659 %
Double Excitation Contribution : 4.3341 %
||T1||/||T2|| : 4.6982
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 | | 0.729139 |
| 2 1 | 2 1 | 2 | | -0.596248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061741 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045993 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.047743 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066408 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.057426 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.049424 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048235 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4867 %
Double Excitation Contribution : 4.5133 %
||T1||/||T2|| : 4.5997
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 | | 0.639638 |
| 2 1 | 2 1 | 2 | | 0.679516 |
| 2 1 | 4 1 | 4 | | -0.276887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059919 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056781 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065703 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059136 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051693 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049717 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.046968 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054637 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.053556 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.044297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7629 %
Double Excitation Contribution : 4.2371 %
||T1||/||T2|| : 4.7541
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 | | 0.950420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061592 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.061083 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.048654 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.079980 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.082734 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.067327 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.047728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041168
*******************************************************************************
--------------------------
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 0.1627388021 4.4283480692
2 0.2585882095 7.0365431211
3 0.3076975506 8.3728762712
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.698060659772094
@@ 2 2 -7.602211252343577
@@ 2 3 -7.553101911202259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4921 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5079 %
||T1||/||T2|| : 13.9958
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 | | -0.611679 |
| 2 1 | 2 1 | 2 | | 0.648200 |
| 2 1 | 3 1 | 3 | | -0.292745 |
| 2 1 | 4 1 | 4 | | -0.298061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017639 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015567 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021305 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.020545 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018538 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016783 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016192 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0992 %
||T1||/||T2|| : 9.4857
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 | | 0.776889 |
| 2 1 | 2 1 | 2 | | 0.501450 |
| 2 1 | 4 1 | 4 | | -0.293846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033790 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028129 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028097 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038410 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037057 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8774 %
||T1||/||T2|| : 10.6289
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 | | 0.385177 |
| 2 1 | 3 1 | 3 | | 0.895581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020129 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031241 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.022380 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025099 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.032603 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029641 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.029923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018734
*******************************************************************************
--------------------------
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 0.1873884305 5.0990985778
2 0.2673113814 7.2739127028
3 0.3162827201 8.6064906163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.673411031387857
@@ 3 2 -7.593488080458893
@@ 3 3 -7.544516741727095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6659 %
Double Excitation Contribution : 4.3341 %
||T1||/||T2|| : 4.6982
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 | | 0.729139 |
| 3 1 | 2 1 | 2 | | -0.596248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061741 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045993 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.047743 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066408 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.057426 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.049424 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048235 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4867 %
Double Excitation Contribution : 4.5133 %
||T1||/||T2|| : 4.5997
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 | | 0.639638 |
| 3 1 | 2 1 | 2 | | 0.679516 |
| 3 1 | 4 1 | 4 | | -0.276887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059919 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056781 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065703 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059136 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051693 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049717 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.046968 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054637 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.053556 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.044297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7629 %
Double Excitation Contribution : 4.2371 %
||T1||/||T2|| : 4.7541
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 | | 0.950420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061592 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.061083 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.048654 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.079980 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.082734 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.067327 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.047728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041168
*******************************************************************************
--------------------------
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 0.1627388021 4.4283480692
2 0.2585882095 7.0365431211
3 0.3076975506 8.3728762712
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.698060659772091
@@ 3 2 -7.602211252343575
@@ 3 3 -7.553101911202277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4921 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5079 %
||T1||/||T2|| : 13.9958
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 | | -0.611679 |
| 3 1 | 2 1 | 2 | | 0.648200 |
| 3 1 | 3 1 | 3 | | -0.292745 |
| 3 1 | 4 1 | 4 | | -0.298061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017639 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015567 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021305 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.020545 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018538 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016783 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016192 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0992 %
||T1||/||T2|| : 9.4857
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 | | 0.776889 |
| 3 1 | 2 1 | 2 | | 0.501450 |
| 3 1 | 4 1 | 4 | | -0.293846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033790 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028129 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028097 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038410 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037057 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8774 %
||T1||/||T2|| : 10.6289
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 | | 0.385177 |
| 3 1 | 3 1 | 3 | | 0.895581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020129 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031241 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.022380 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025099 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.032603 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029641 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.029923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018734
*******************************************************************************
--------------------------
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 0.3122523103 8.4968175868
2 0.5703950053 15.5212376418
3 0.5934699623 16.1491391618
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.548547151522715
@@ 4 2 -7.290404456509856
@@ 4 3 -7.267329499530394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5063 %
Double Excitation Contribution : 4.4937 %
||T1||/||T2|| : 4.6102
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 | | 0.965723 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075587 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.059251 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.059171 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.087113 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.074171 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.065730 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.042851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1277 %
Double Excitation Contribution : 4.8723 %
||T1||/||T2|| : 4.4186
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 | | 0.803129 |
| 4 1 | 3 1 | 3 | | 0.525384 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045871 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056735 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.048078 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.061903 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056300 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.047238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6886 %
Double Excitation Contribution : 4.3114 %
||T1||/||T2|| : 4.7111
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 | | -0.544086 |
| 4 1 | 3 1 | 3 | | 0.808709 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.043182 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043517 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046609 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.059299 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.058829 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.050862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041528
*******************************************************************************
--------------------------
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 0.3131438118 8.5210765770
2 0.5698844613 15.5073450311
3 0.5926867502 16.1278268745
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.547655650010725
@@ 4 2 -7.290915000572658
@@ 4 3 -7.268112711699800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0897 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9103 %
||T1||/||T2|| : 10.4330
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 | | 0.982595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033580 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.027673 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.026993 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.038423 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.036964 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.032283 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.021473 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.020214 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.019465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2008 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7992 %
||T1||/||T2|| : 11.1410
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 | | -0.762622 |
| 4 1 | 3 1 | 3 | | -0.613765 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024238 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.018812 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.019399 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.027916 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024548 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.021691 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1930 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8070 %
||T1||/||T2|| : 11.0866
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 | | -0.625698 |
| 4 1 | 3 1 | 3 | | 0.770527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.021608 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025049 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.022263 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019625 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022363 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018434 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.024868 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.024148 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.022897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017967
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 : -7.8607994618511530
Iter. 1: Coupled cluster CCSD energy : -7.8659287905510187
Iter. 2: Coupled cluster CCSD energy : -7.8688581362644658
Iter. 3: Coupled cluster CCSD energy : -7.8689405970822266
Iter. 4: Coupled cluster CCSD energy : -7.8689869699283932
Iter. 5: Coupled cluster CCSD energy : -7.8689967567951484
Iter. 6: Coupled cluster CCSD energy : -7.8689963320849401
Iter. 7: Coupled cluster CCSD energy : -7.8689971275211690
Iter. 8: Coupled cluster CCSD energy : -7.8689984160786137
Iter. 9: Coupled cluster CCSD energy : -7.8689982995982417
Iter. 10: Coupled cluster CCSD energy : -7.8689982559667451
Iter. 11: Coupled cluster CCSD energy : -7.8689982432570122
Iter. 12: Coupled cluster CCSD energy : -7.8689982564110839
Iter. 13: Coupled cluster CCSD energy : -7.8689982626685708
CCSD energy converged to within 0.10D-07 is -7.868998262669
Final 2-norm of the CC vector function: 1.99035664D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.8607994619
Total CCSD energy: -7.8689982627
+--------------------------------------------+
! 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 0.1383891781 3.7657610966
2 0.2308024601 6.2804544180
3 0.2475850088 6.7371307980
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.730609084538131
@@ 1 2 -7.638195802581540
@@ 1 3 -7.621413253909846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.779492 |
| 1 1 | 3 1 | 3 | | -0.498236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8706 %
Double Excitation Contribution : 9.1294 %
||T1||/||T2|| : 3.1549
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 | | 0.863649 |
| 1 1 | 3 1 | 3 | | -0.203581 |
| 1 1 | 6 1 | 6 | | -0.224800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0190 %
Double Excitation Contribution : 7.9810 %
||T1||/||T2|| : 3.3956
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 | | 0.522917 |
| 1 1 | 2 1 | 2 | | 0.285259 |
| 1 1 | 3 1 | 3 | | 0.694546 |
| 1 1 | 7 1 | 7 | | -0.231085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058760 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.061695 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.075902 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.061566 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076218 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103211 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068123 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.059449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056501
--------------------------
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 0.1252047278 3.4069939531
2 0.2165257329 5.8919649103
3 0.2438449377 6.6353582879
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.743793534867613
@@ 1 2 -7.652472529731432
@@ 1 3 -7.625153324951382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0876
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 | | 0.769065 |
| 1 1 | 3 1 | 3 | | -0.525880 |
| 1 1 | 7 1 | 7 | | 0.232054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2073 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7927 %
||T1||/||T2|| : 7.4014
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 | | 0.843187 |
| 1 1 | 4 1 | 4 | | 0.308850 |
| 1 1 | 6 1 | 6 | | -0.244652 |
| 1 1 | 7 1 | 7 | | -0.251205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2239 %
||T1||/||T2|| : 6.6308
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 | | 0.603377 |
| 1 1 | 3 1 | 3 | | 0.704607 |
| 1 1 | 6 1 | 6 | | 0.206414 |
| 1 1 | 7 1 | 7 | | -0.243530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063247 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035864 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035445 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036866 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032479 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029825
*******************************************************************************
--------------------------
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 0.1782178796 4.8495551940
2 0.2607206126 7.0945687610
3 0.3071241495 8.3572732335
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.690780383101185
@@ 2 2 -7.608277650064236
@@ 2 3 -7.561874113119087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 2 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 2 1 | 2 1 | 2 | | 0.648988 |
| 2 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8525 %
Double Excitation Contribution : 9.1475 %
||T1||/||T2|| : 3.1515
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 | | 0.920740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060490
*******************************************************************************
--------------------------
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 0.1577388636 4.2922928213
2 0.2530878309 6.8868702055
3 0.2996459241 8.1537803668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.711259399102444
@@ 2 2 -7.615910431768614
@@ 2 3 -7.569352338597692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 2 1 | 2 1 | 2 | | 0.644172 |
| 2 1 | 3 1 | 3 | | -0.285949 |
| 2 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 2 1 | 2 1 | 2 | | 0.514214 |
| 2 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1703 %
||T1||/||T2|| : 6.7139
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 | | 0.361790 |
| 2 1 | 3 1 | 3 | | 0.897803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029464
*******************************************************************************
--------------------------
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 0.1782178796 4.8495551940
2 0.2607206126 7.0945687610
3 0.3071241495 8.3572732335
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.690780383101184
@@ 3 2 -7.608277650064236
@@ 3 3 -7.561874113119095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 3 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 3 1 | 2 1 | 2 | | 0.648988 |
| 3 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8525 %
Double Excitation Contribution : 9.1475 %
||T1||/||T2|| : 3.1515
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 | | 0.920740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060490
*******************************************************************************
--------------------------
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 0.1577388636 4.2922928213
2 0.2530878309 6.8868702055
3 0.2996459241 8.1537803668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.711259399102443
@@ 3 2 -7.615910431768614
@@ 3 3 -7.569352338597694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 3 1 | 2 1 | 2 | | 0.644172 |
| 3 1 | 3 1 | 3 | | -0.285949 |
| 3 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 3 1 | 2 1 | 2 | | 0.514214 |
| 3 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1703 %
||T1||/||T2|| : 6.7139
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 | | 0.361790 |
| 3 1 | 3 1 | 3 | | 0.897803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029464
*******************************************************************************
--------------------------
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 0.3042990546 8.2803984895
2 0.5431953438 14.7810972015
3 0.5788995220 15.7526573132
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.564699208067881
@@ 4 2 -7.325802918858642
@@ 4 3 -7.290098740628589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9228 %
Double Excitation Contribution : 9.0772 %
||T1||/||T2|| : 3.1649
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 | | 0.941467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0401 %
Double Excitation Contribution : 44.9599 %
||T1||/||T2|| : 1.1064
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 | | 0.468961 |
| 4 1 | 3 1 | 3 | | 0.548367 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8629
Printed all single excitations greater than 0.148378
Printed all double excitations greater than 0.134104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5061 %
Double Excitation Contribution : 19.4939 %
||T1||/||T2|| : 2.0322
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 | | -0.822117 |
| 4 1 | 3 1 | 3 | | 0.353364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104048 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104048 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.113343 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.091689 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.091689 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.093714 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096903 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.106823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.179450
Printed all double excitations greater than 0.088304
*******************************************************************************
--------------------------
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 0.3042443830 8.2789107990
2 0.5612820607 15.2732618039
3 0.5827223312 15.8566812407
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.564753879686473
@@ 4 2 -7.307716201968756
@@ 4 3 -7.286275931515148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7345 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2655 %
||T1||/||T2|| : 6.5682
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 | | 0.975520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8627 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1373 %
||T1||/||T2|| : 6.7667
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 | | -0.760451 |
| 4 1 | 3 1 | 3 | | -0.605343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7039 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2961 %
||T1||/||T2|| : 6.5232
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 | | -0.616500 |
| 4 1 | 3 1 | 3 | | 0.767987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030710 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033906 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037583 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031009 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037576 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033803 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.039407 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.046996 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.039012 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030306
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 : -7.8689982626685708
Iter. 1: Coupled cluster CC3 energy : -7.8689982611704119
CC3 energy converged to within 0.10D-07 is -7.868998261170
Final 2-norm of the CC vector function: 8.57290242D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.8689982627
Total CC3 energy: -7.8689982612
+--------------------------------------------+
! 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= 0.247585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1383891806 3.7657611627
2 0.2308024604 6.2804544253
3 0.2475850101 6.7371308349
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.730609080612879
@@ 1 2 -7.638195800814796
@@ 1 3 -7.621413251054717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.779492 |
| 1 1 | 3 1 | 3 | | -0.498236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8706 %
Double Excitation Contribution : 9.1294 %
||T1||/||T2|| : 3.1549
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 | | 0.863649 |
| 1 1 | 3 1 | 3 | | -0.203581 |
| 1 1 | 6 1 | 6 | | -0.224800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0190 %
Double Excitation Contribution : 7.9810 %
||T1||/||T2|| : 3.3956
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 | | 0.522917 |
| 1 1 | 2 1 | 2 | | 0.285259 |
| 1 1 | 3 1 | 3 | | 0.694546 |
| 1 1 | 7 1 | 7 | | -0.231085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058760 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.061695 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.075902 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.061566 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076218 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103211 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068123 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.059449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056501
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= 0.247585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138389 3.765761
2 0.230802 6.280454
3 0.247585 6.737131
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 -7.621413251054933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.779492 |
| 1 1 | 3 1 | 3 | | -0.498236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8706 %
Double Excitation Contribution : 9.1294 %
||T1||/||T2|| : 3.1549
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 | | 0.863649 |
| 1 1 | 3 1 | 3 | | -0.203581 |
| 1 1 | 6 1 | 6 | | -0.224800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0190 %
Double Excitation Contribution : 7.9810 %
||T1||/||T2|| : 3.3956
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 | | 0.522917 |
| 1 1 | 2 1 | 2 | | 0.285259 |
| 1 1 | 3 1 | 3 | | 0.694546 |
| 1 1 | 7 1 | 7 | | -0.231085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058760 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.061695 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.075902 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.061566 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076218 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103211 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068123 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.059449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056501
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= 0.230802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138389 3.765761
2 0.230802 6.280454
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 -7.638195800814969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.779492 |
| 1 1 | 3 1 | 3 | | -0.498236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8706 %
Double Excitation Contribution : 9.1294 %
||T1||/||T2|| : 3.1549
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 | | 0.863649 |
| 1 1 | 3 1 | 3 | | -0.203581 |
| 1 1 | 6 1 | 6 | | -0.224800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060430
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138389 3.765761
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 -7.730609080612867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.779492 |
| 1 1 | 3 1 | 3 | | -0.498236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
--------------------------
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= 0.243845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1252047256 3.4069938919
2 0.2165257346 5.8919649557
3 0.2438449399 6.6353583465
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.743793535617445
@@ 1 2 -7.652472526565167
@@ 1 3 -7.625153321297612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0876
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 | | 0.769065 |
| 1 1 | 3 1 | 3 | | -0.525880 |
| 1 1 | 7 1 | 7 | | 0.232054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2073 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7927 %
||T1||/||T2|| : 7.4014
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 | | 0.843187 |
| 1 1 | 4 1 | 4 | | 0.308850 |
| 1 1 | 6 1 | 6 | | -0.244652 |
| 1 1 | 7 1 | 7 | | -0.251205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2239 %
||T1||/||T2|| : 6.6308
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 | | 0.603377 |
| 1 1 | 3 1 | 3 | | 0.704607 |
| 1 1 | 6 1 | 6 | | 0.206414 |
| 1 1 | 7 1 | 7 | | -0.243530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063247 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035864 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035445 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036866 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032479 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029825
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= 0.243845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125205 3.406994
2 0.216526 5.891965
3 0.243845 6.635358
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 -7.625153321297637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0876
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 | | 0.769065 |
| 1 1 | 3 1 | 3 | | -0.525880 |
| 1 1 | 7 1 | 7 | | 0.232054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2073 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7927 %
||T1||/||T2|| : 7.4014
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 | | 0.843187 |
| 1 1 | 4 1 | 4 | | 0.308850 |
| 1 1 | 6 1 | 6 | | -0.244652 |
| 1 1 | 7 1 | 7 | | -0.251205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2239 %
||T1||/||T2|| : 6.6308
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 | | 0.603377 |
| 1 1 | 3 1 | 3 | | 0.704607 |
| 1 1 | 6 1 | 6 | | 0.206414 |
| 1 1 | 7 1 | 7 | | -0.243530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063247 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035864 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035445 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036866 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032479 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029825
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= 0.216526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125205 3.406994
2 0.216526 5.891965
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 -7.652472526565153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0876
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 | | 0.769065 |
| 1 1 | 3 1 | 3 | | -0.525880 |
| 1 1 | 7 1 | 7 | | 0.232054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2073 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7927 %
||T1||/||T2|| : 7.4014
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 | | 0.843187 |
| 1 1 | 4 1 | 4 | | 0.308850 |
| 1 1 | 6 1 | 6 | | -0.244652 |
| 1 1 | 7 1 | 7 | | -0.251205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026778
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125205 3.406994
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 -7.743793535617445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0876
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 | | 0.769065 |
| 1 1 | 3 1 | 3 | | -0.525880 |
| 1 1 | 7 1 | 7 | | 0.232054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
*******************************************************************************
--------------------------
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= 0.307124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782178793 4.8495551863
2 0.2607206122 7.0945687508
3 0.3071241491 8.3572732217
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.690780381886081
@@ 2 2 -7.608277648943040
@@ 2 3 -7.561874112057173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 2 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 2 1 | 2 1 | 2 | | 0.648988 |
| 2 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8525 %
Double Excitation Contribution : 9.1475 %
||T1||/||T2|| : 3.1515
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 | | 0.920740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060490
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= 0.307124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178218 4.849555
2 0.260721 7.094569
3 0.307124 8.357273
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 -7.561874112057170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 2 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 2 1 | 2 1 | 2 | | 0.648988 |
| 2 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8525 %
Double Excitation Contribution : 9.1475 %
||T1||/||T2|| : 3.1515
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 | | 0.920740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060490
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= 0.260721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178218 4.849555
2 0.260721 7.094569
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 -7.608277648943040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 2 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 2 1 | 2 1 | 2 | | 0.648988 |
| 2 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178218 4.849555
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 -7.690780381886082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 2 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
*******************************************************************************
--------------------------
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= 0.299646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1577388644 4.2922928452
2 0.2530878329 6.8868702606
3 0.2996459261 8.1537804232
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.711259396725926
@@ 2 2 -7.615910428244264
@@ 2 3 -7.569352335026831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 2 1 | 2 1 | 2 | | 0.644172 |
| 2 1 | 3 1 | 3 | | -0.285949 |
| 2 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 2 1 | 2 1 | 2 | | 0.514214 |
| 2 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1703 %
||T1||/||T2|| : 6.7139
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 | | 0.361790 |
| 2 1 | 3 1 | 3 | | 0.897803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029464
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= 0.299646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157739 4.292293
2 0.253088 6.886870
3 0.299646 8.153780
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 -7.569352335026831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 2 1 | 2 1 | 2 | | 0.644172 |
| 2 1 | 3 1 | 3 | | -0.285949 |
| 2 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 2 1 | 2 1 | 2 | | 0.514214 |
| 2 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1703 %
||T1||/||T2|| : 6.7139
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 | | 0.361790 |
| 2 1 | 3 1 | 3 | | 0.897803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029464
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= 0.253088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157739 4.292293
2 0.253088 6.886870
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 -7.615910428244264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 2 1 | 2 1 | 2 | | 0.644172 |
| 2 1 | 3 1 | 3 | | -0.285949 |
| 2 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 2 1 | 2 1 | 2 | | 0.514214 |
| 2 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157739 4.292293
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 -7.711259396725926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 2 1 | 2 1 | 2 | | 0.644172 |
| 2 1 | 3 1 | 3 | | -0.285949 |
| 2 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
*******************************************************************************
--------------------------
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= 0.307124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782178793 4.8495551863
2 0.2607206122 7.0945687508
3 0.3071241491 8.3572732217
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.690780381886081
@@ 3 2 -7.608277648943043
@@ 3 3 -7.561874112057161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 3 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 3 1 | 2 1 | 2 | | 0.648988 |
| 3 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8525 %
Double Excitation Contribution : 9.1475 %
||T1||/||T2|| : 3.1515
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 | | 0.920740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060490
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= 0.307124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178218 4.849555
2 0.260721 7.094569
3 0.307124 8.357273
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 -7.561874112057160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 3 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 3 1 | 2 1 | 2 | | 0.648988 |
| 3 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8525 %
Double Excitation Contribution : 9.1475 %
||T1||/||T2|| : 3.1515
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 | | 0.920740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060490
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= 0.260721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178218 4.849555
2 0.260721 7.094569
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 -7.608277648943043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 3 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2431 %
Double Excitation Contribution : 8.7569 %
||T1||/||T2|| : 3.2279
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 | | 0.640518 |
| 3 1 | 2 1 | 2 | | 0.648988 |
| 3 1 | 4 1 | 4 | | -0.271082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191043
Printed all double excitations greater than 0.059184
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178218 4.849555
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 -7.690780381886082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6196 %
Double Excitation Contribution : 9.3804 %
||T1||/||T2|| : 3.1081
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 | | 0.698788 |
| 3 1 | 2 1 | 2 | | -0.588059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061255
*******************************************************************************
--------------------------
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= 0.299646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1577388644 4.2922928452
2 0.2530878329 6.8868702606
3 0.2996459261 8.1537804232
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.711259396725925
@@ 3 2 -7.615910428244268
@@ 3 3 -7.569352335026824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 3 1 | 2 1 | 2 | | 0.644172 |
| 3 1 | 3 1 | 3 | | -0.285949 |
| 3 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 3 1 | 2 1 | 2 | | 0.514214 |
| 3 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1703 %
||T1||/||T2|| : 6.7139
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 | | 0.361790 |
| 3 1 | 3 1 | 3 | | 0.897803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029464
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= 0.299646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157739 4.292293
2 0.253088 6.886870
3 0.299646 8.153780
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 -7.569352335026824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 3 1 | 2 1 | 2 | | 0.644172 |
| 3 1 | 3 1 | 3 | | -0.285949 |
| 3 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 3 1 | 2 1 | 2 | | 0.514214 |
| 3 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1703 %
||T1||/||T2|| : 6.7139
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 | | 0.361790 |
| 3 1 | 3 1 | 3 | | 0.897803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029464
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= 0.253088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157739 4.292293
2 0.253088 6.886870
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 -7.615910428244268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 3 1 | 2 1 | 2 | | 0.644172 |
| 3 1 | 3 1 | 3 | | -0.285949 |
| 3 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8287 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1713 %
||T1||/||T2|| : 6.7123
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 | | 0.761666 |
| 3 1 | 2 1 | 2 | | 0.514214 |
| 3 1 | 4 1 | 4 | | -0.299025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029471
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157739 4.292293
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 -7.711259396725925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5711 %
||T1||/||T2|| : 7.9153
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 | | -0.618017 |
| 3 1 | 2 1 | 2 | | 0.644172 |
| 3 1 | 3 1 | 3 | | -0.285949 |
| 3 1 | 4 1 | 4 | | -0.287360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
*******************************************************************************
--------------------------
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= 0.578900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3042990542 8.2803984779
2 0.5431953427 14.7810971703
3 0.5788995215 15.7526572983
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.564699206995892
@@ 4 2 -7.325802918504283
@@ 4 3 -7.290098739676639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9228 %
Double Excitation Contribution : 9.0772 %
||T1||/||T2|| : 3.1649
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 | | 0.941467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0401 %
Double Excitation Contribution : 44.9599 %
||T1||/||T2|| : 1.1064
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 | | 0.468961 |
| 4 1 | 3 1 | 3 | | 0.548367 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8629
Printed all single excitations greater than 0.148378
Printed all double excitations greater than 0.134104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5061 %
Double Excitation Contribution : 19.4939 %
||T1||/||T2|| : 2.0322
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 | | -0.822117 |
| 4 1 | 3 1 | 3 | | 0.353364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104048 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104048 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.113343 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.091689 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.091689 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.093714 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096903 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.106823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.179450
Printed all double excitations greater than 0.088304
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= 0.578900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304299 8.280398
2 0.543195 14.781097
3 0.578900 15.752657
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 -7.290098739676639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9228 %
Double Excitation Contribution : 9.0772 %
||T1||/||T2|| : 3.1649
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 | | 0.941467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0401 %
Double Excitation Contribution : 44.9599 %
||T1||/||T2|| : 1.1064
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 | | 0.468961 |
| 4 1 | 3 1 | 3 | | 0.548367 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8629
Printed all single excitations greater than 0.148378
Printed all double excitations greater than 0.134104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5061 %
Double Excitation Contribution : 19.4939 %
||T1||/||T2|| : 2.0322
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 | | -0.822117 |
| 4 1 | 3 1 | 3 | | 0.353364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104048 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104048 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.113343 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.091689 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.091689 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.093714 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096903 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.106823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.179450
Printed all double excitations greater than 0.088304
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= 0.543195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304299 8.280398
2 0.543195 14.781097
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 -7.325802918504284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9228 %
Double Excitation Contribution : 9.0772 %
||T1||/||T2|| : 3.1649
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 | | 0.941467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0401 %
Double Excitation Contribution : 44.9599 %
||T1||/||T2|| : 1.1064
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 | | 0.468961 |
| 4 1 | 3 1 | 3 | | 0.548367 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8629
Printed all single excitations greater than 0.148378
Printed all double excitations greater than 0.134104
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304299 8.280398
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 -7.564699206995891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9228 %
Double Excitation Contribution : 9.0772 %
||T1||/||T2|| : 3.1649
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 | | 0.941467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060257
*******************************************************************************
--------------------------
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= 0.582722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3042443851 8.2789108553
2 0.5612820626 15.2732618545
3 0.5827223332 15.8566812957
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.564753876119584
@@ 4 2 -7.307716198610340
@@ 4 3 -7.286275927997035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7345 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2655 %
||T1||/||T2|| : 6.5682
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 | | 0.975520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8627 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1373 %
||T1||/||T2|| : 6.7667
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 | | -0.760451 |
| 4 1 | 3 1 | 3 | | -0.605343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7039 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2961 %
||T1||/||T2|| : 6.5232
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 | | -0.616500 |
| 4 1 | 3 1 | 3 | | 0.767987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030710 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033906 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037583 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031009 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037576 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033803 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.039407 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.046996 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.039012 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030306
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= 0.582722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304244 8.278911
2 0.561282 15.273262
3 0.582722 15.856681
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 -7.286275927997035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7345 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2655 %
||T1||/||T2|| : 6.5682
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 | | 0.975520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8627 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1373 %
||T1||/||T2|| : 6.7667
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 | | -0.760451 |
| 4 1 | 3 1 | 3 | | -0.605343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7039 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2961 %
||T1||/||T2|| : 6.5232
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 | | -0.616500 |
| 4 1 | 3 1 | 3 | | 0.767987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030710 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033906 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037583 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031009 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037576 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033803 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.039407 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.046996 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.039012 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030306
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= 0.561282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304244 8.278911
2 0.561282 15.273262
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 -7.307716198610332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7345 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2655 %
||T1||/||T2|| : 6.5682
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 | | 0.975520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8627 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1373 %
||T1||/||T2|| : 6.7667
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 | | -0.760451 |
| 4 1 | 3 1 | 3 | | -0.605343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029239
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304244 8.278911
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 -7.564753876119584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7345 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2655 %
||T1||/||T2|| : 6.5682
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 | | 0.975520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030103
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8298778111
Total MP2 energy: -7.8607421275
Total CC2 energy: -7.8607994619
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1474088 | 4.01120 | 32352.496 | 96.53 |
| ^1A1 | 2 | 0.2386284 | 6.49341 | 52372.880 | 95.52 |
| ^1A1 | 3 | 0.2536275 | 6.90156 | 55664.813 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1279617 | 3.48201 | 28084.342 | 99.52 |
| ^3A1 | 2 | 0.2216351 | 6.03100 | 48643.273 | 99.23 |
| ^3A1 | 3 | 0.2493794 | 6.78596 | 54732.461 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1873884 | 5.09910 | 41127.006 | 95.67 |
| ^1B1 | 2 | 0.2673114 | 7.27391 | 58668.066 | 95.49 |
| ^1B1 | 3 | 0.3162827 | 8.60649 | 69416.033 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1627388 | 4.42835 | 35717.038 | 99.49 |
| ^3B1 | 2 | 0.2585882 | 7.03654 | 56753.551 | 98.90 |
| ^3B1 | 3 | 0.3076976 | 8.37288 | 67531.806 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1873884 | 5.09910 | 41127.006 | 95.67 |
| ^1B2 | 2 | 0.2673114 | 7.27391 | 58668.066 | 95.49 |
| ^1B2 | 3 | 0.3162827 | 8.60649 | 69416.033 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1627388 | 4.42835 | 35717.038 | 99.49 |
| ^3B2 | 2 | 0.2585882 | 7.03654 | 56753.551 | 98.90 |
| ^3B2 | 3 | 0.3076976 | 8.37288 | 67531.806 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3122523 | 8.49682 | 68531.460 | 95.51 |
| ^1A2 | 2 | 0.5703950 | 15.52124 | 125187.232 | 95.13 |
| ^1A2 | 3 | 0.5934700 | 16.14914 | 130251.600 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3131438 | 8.52108 | 68727.122 | 99.09 |
| ^3A2 | 2 | 0.5698845 | 15.50735 | 125075.181 | 99.20 |
| ^3A2 | 3 | 0.5926868 | 16.12783 | 130079.705 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7133906433
2 ^1A1 -7.6221710603
3 ^1A1 -7.6071719119
1 ^3A1 -7.7328377836
2 ^3A1 -7.6391643999
3 ^3A1 -7.6114200177
1 ^1B1 -7.6734110314
2 ^1B1 -7.5934880805
3 ^1B1 -7.5445167417
1 ^3B1 -7.6980606598
2 ^3B1 -7.6022112523
3 ^3B1 -7.5531019112
1 ^1B2 -7.6734110314
2 ^1B2 -7.5934880805
3 ^1B2 -7.5445167417
1 ^3B2 -7.6980606598
2 ^3B2 -7.6022112523
3 ^3B2 -7.5531019112
1 ^1A2 -7.5485471515
2 ^1A2 -7.2904044565
3 ^1A2 -7.2673294995
1 ^3A2 -7.5476556500
2 ^3A2 -7.2909150006
3 ^3A2 -7.2681127117
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.8607994619
Total CCSD energy: -7.8689982627
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1383892 | 3.76576 | 30372.914 | 91.34 |
| ^1A1 | 2 | 0.2308025 | 6.28045 | 50655.284 | 90.87 |
| ^1A1 | 3 | 0.2475850 | 6.73713 | 54338.628 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1252047 | 3.40699 | 27479.261 | 98.80 |
| ^3A1 | 2 | 0.2165257 | 5.89196 | 47521.905 | 98.21 |
| ^3A1 | 3 | 0.2438449 | 6.63536 | 53517.777 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 |
| ^1B1 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 |
| ^1B1 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 |
| ^3B1 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 |
| ^3B1 | 3 | 0.2996459 | 8.15378 | 65764.678 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 |
| ^1B2 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 |
| ^1B2 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 |
| ^3B2 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 |
| ^3B2 | 3 | 0.2996459 | 8.15378 | 65764.678 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3042991 | 8.28040 | 66785.922 | 90.92 |
| ^1A2 | 2 | 0.5431953 | 14.78110 | 119217.597 | 55.04 |
| ^1A2 | 3 | 0.5788995 | 15.75266 | 127053.758 | 80.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3042444 | 8.27891 | 66773.923 | 97.73 |
| ^3A2 | 2 | 0.5612821 | 15.27326 | 123187.172 | 97.86 |
| ^3A2 | 3 | 0.5827223 | 15.85668 | 127892.768 | 97.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7306090845
2 ^1A1 -7.6381958026
3 ^1A1 -7.6214132539
1 ^3A1 -7.7437935349
2 ^3A1 -7.6524725297
3 ^3A1 -7.6251533250
1 ^1B1 -7.6907803831
2 ^1B1 -7.6082776501
3 ^1B1 -7.5618741131
1 ^3B1 -7.7112593991
2 ^3B1 -7.6159104318
3 ^3B1 -7.5693523386
1 ^1B2 -7.6907803831
2 ^1B2 -7.6082776501
3 ^1B2 -7.5618741131
1 ^3B2 -7.7112593991
2 ^3B2 -7.6159104318
3 ^3B2 -7.5693523386
1 ^1A2 -7.5646992081
2 ^1A2 -7.3258029189
3 ^1A2 -7.2900987406
1 ^3A2 -7.5647538797
2 ^3A2 -7.3077162020
3 ^3A2 -7.2862759315
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.8689982627
Total CC3 energy: -7.8689982612
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1383892 | 3.76576 | 30372.914 | 91.34 |
| ^1A1 | 2 | 0.2308025 | 6.28045 | 50655.284 | 90.87 |
| ^1A1 | 3 | 0.2475850 | 6.73713 | 54338.628 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1252047 | 3.40699 | 27479.261 | 98.80 |
| ^3A1 | 2 | 0.2165257 | 5.89196 | 47521.905 | 98.21 |
| ^3A1 | 3 | 0.2438449 | 6.63536 | 53517.778 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 |
| ^1B1 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 |
| ^1B1 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 |
| ^3B1 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 |
| ^3B1 | 3 | 0.2996459 | 8.15378 | 65764.679 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 |
| ^1B2 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 |
| ^1B2 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 |
| ^3B2 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 |
| ^3B2 | 3 | 0.2996459 | 8.15378 | 65764.679 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3042991 | 8.28040 | 66785.922 | 90.92 |
| ^1A2 | 2 | 0.5431953 | 14.78110 | 119217.596 | 55.04 |
| ^1A2 | 3 | 0.5788995 | 15.75266 | 127053.758 | 80.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3042444 | 8.27891 | 66773.924 | 97.73 |
| ^3A2 | 2 | 0.5612821 | 15.27326 | 123187.173 | 97.86 |
| ^3A2 | 3 | 0.5827223 | 15.85668 | 127892.768 | 97.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7306090806
2 ^1A1 -7.6381958008
3 ^1A1 -7.6214132511
1 ^3A1 -7.7437935356
2 ^3A1 -7.6524725266
3 ^3A1 -7.6251533213
1 ^1B1 -7.6907803819
2 ^1B1 -7.6082776489
3 ^1B1 -7.5618741121
1 ^3B1 -7.7112593967
2 ^3B1 -7.6159104282
3 ^3B1 -7.5693523350
1 ^1B2 -7.6907803819
2 ^1B2 -7.6082776489
3 ^1B2 -7.5618741121
1 ^3B2 -7.7112593967
2 ^3B2 -7.6159104282
3 ^3B2 -7.5693523350
1 ^1A2 -7.5646992070
2 ^1A2 -7.3258029185
3 ^1A2 -7.2900987397
1 ^3A2 -7.5647538761
2 ^3A2 -7.3077161986
3 ^3A2 -7.2862759280
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 881.045 229.914
Date and time (Linux) : Sat Jan 18 07:30:45 2020
Host name : nazare101
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 45 seconds
Total wall time used in DALTON: 3 minutes 51 seconds
Date and time (Linux) : Sat Jan 18 07:30:45 2020
Host name : nazare101
Reference in New Issue Copy Permalink