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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:53 2020
Host name : cribbar001
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.15072478 Isotope 1
1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.355351 0.000000 1.000000 0.000000
IC 0.355351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1422194.98 MHz ( 47.439318 cm-1)
@ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.54 seconds
Total CPU time used in HERMIT: 1.77 seconds
Total wall time used in HERMIT: 0.57 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
-2.600267 -0.480772 -0.151549 -0.071412
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : cribbar001
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.82 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.42476596086 1.74D+00 -7.42D+00 2 0 0 0
Virial theorem: -V/T = 1.804884
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.50719537625 2.82D-01 -8.24D-02 2 0 0 0
Virial theorem: -V/T = 1.859436
@ MULPOP Li -0.06; H 0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.51636252496 8.01D-02 -9.17D-03 2 0 0 0
Virial theorem: -V/T = 1.865012
@ MULPOP Li -0.03; H 0.03;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.51877789416 3.71D-02 -2.42D-03 2 0 0 0
Virial theorem: -V/T = 1.866447
@ MULPOP Li 0.05; H -0.05;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.51976808355 9.53D-03 -9.90D-04 2 0 0 0
Virial theorem: -V/T = 1.867032
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 6 -7.51985840531 2.08D-03 -9.03D-05 2 0 0 0
Virial theorem: -V/T = 1.867046
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 7 -7.51986273286 2.87D-04 -4.33D-06 2 0 0 0
Virial theorem: -V/T = 1.867081
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 8 -7.51986276594 4.23D-05 -3.31D-08 2 0 0 0
Virial theorem: -V/T = 1.867077
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 9 -7.51986276649 4.84D-06 -5.49D-10 2 0 0 0
Virial theorem: -V/T = 1.867077
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 10 -7.51986276650 9.52D-07 -9.58D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.519862766502 9.52D-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 -2.61175534 -0.29059419 -0.00160447 0.04913455 0.05409472
0.14728078 0.17155199 0.17610863 0.18230325 0.35533872
0.39467858 0.44840503 0.45924515 0.46244841 0.50757974
0.68832471 0.80239482 0.93400397 0.99521833 1.03836925
1.18229410 1.23899499
2 B1 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
3 B2 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
4 A2 0.17155199 0.45924515 0.50757974 0.99521833 1.23899499
1.25164664 1.31769853 1.95612559 3.18403015 6.28555636
8.86106496
E(LUMO) : -0.00160447 au (symmetry 1)
- E(HOMO) : -0.29059419 au (symmetry 1)
------------------------------------------
gap : 0.28898973 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.500 0.432
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.519862766502
@ Nuclear repulsion: 2.500000000000
@ Electronic energy: -10.019862766502
@ Final gradient norm: 0.000000952121
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : cribbar001
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9954 0.0458 -0.0089 0.0085 0.0270 -0.0801 -0.0000
2 Li :s 0.0148 0.5046 0.0239 -0.0389 -0.0359 -0.0219 -0.0000
3 Li :s 0.1477 -0.0070 13.5242 9.6009 44.9045 52.0928 -0.0000
4 Li :s 0.1795 0.4399 -20.7846 -33.0618 -67.1951 -91.4103 0.0000
5 Li :s -0.0058 0.0167 2.5999 3.8269 5.9506 5.5146 -0.0000
6 Li :pz 0.0413 0.2001 -0.0730 -0.0491 0.0561 -0.0084 -0.0000
7 Li :pz 0.0156 0.0130 -0.3005 -2.5463 0.1165 -6.2915 0.0000
8 Li :pz -0.0001 0.0593 0.2388 -1.6795 2.0403 -0.5485 -0.0000
9 Li :pz -0.0001 0.0027 -0.5449 1.4233 -1.0546 0.5276 0.0000
10 Li :dxx -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 0.4100
11 Li :dyy -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 -0.4100
12 Li :dzz -0.0036 -0.0056 -0.0828 0.0982 -0.3183 -0.3540 0.0000
13 Li :dxx -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 -1.8354
14 Li :dyy -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 1.8354
15 Li :dzz -0.0451 0.0101 0.5725 0.1558 1.9280 2.9720 -0.0000
16 Li :dxx -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 0.9090
17 Li :dyy -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 -0.9090
18 Li :dzz -0.0282 -0.0316 2.5890 3.2506 8.1391 12.4787 -0.0000
19 Li :fxxz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 0.0138
20 Li :fyyz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 -0.0138
21 Li :fzzz -0.0006 0.0109 0.0392 0.0927 0.0990 0.3979 -0.0000
22 Li :fxxz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 -0.0421
23 Li :fyyz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 0.0421
24 Li :fzzz -0.0022 0.0112 0.1518 0.0097 0.4167 1.2542 -0.0000
25 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 0.1397
26 Li :g500 0.0014 -0.0009 -0.0159 0.0085 -0.0297 -0.1174 -0.0000
27 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 0.1398
28 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 -0.1397
29 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 -0.1398
30 Li :g500 0.0005 -0.0019 -0.0171 0.0173 -0.0762 -0.0524 0.0000
31 H :s 0.3561 0.8744 -0.1696 -0.1365 0.1860 0.1621 0.0000
32 H :s -0.1006 -0.0155 0.0947 0.0551 0.1881 0.5969 -0.0000
33 H :s -0.2297 -0.0814 0.7172 1.1306 1.6201 7.7036 -0.0000
34 H :s -0.0853 -0.0699 -3.9204 7.3725 -12.8618 -17.6909 0.0000
35 H :pz -0.0259 0.0044 0.0048 0.0491 -0.0036 0.1089 -0.0000
36 H :pz 0.0553 -0.0234 -0.0181 -0.1964 -0.0087 -0.4645 0.0000
37 H :pz 0.0241 0.0145 -0.1587 -0.3448 -0.3969 -1.1267 0.0000
41 H :dxx -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 -0.0004
42 H :dyy -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 0.0004
43 H :dzz -0.0127 -0.0042 0.0156 0.0223 0.0323 0.0810 -0.0000
44 H :fxxz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 -0.0002
45 H :fyyz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 0.0002
46 H :fzzz -0.0050 0.0019 0.0011 0.0171 -0.0014 0.0389 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0604 0.1224 0.2262 0.0713 -0.2179
2 Li :s 0.2118 0.2983 0.5898 0.2308 -0.2298
3 Li :s 76.4088 -13.4558-110.6545 47.4293 0.4887
4 Li :s -96.7579 -27.0453 160.6390 10.3696 29.1814
5 Li :s 5.5645 2.6510 -6.6342 -1.3004 -1.9165
6 Li :pz -0.1303 0.0251 0.0592 0.1950 -0.0014
7 Li :pz 2.2651 -3.3753 11.4007 5.8597 -4.7160
8 Li :pz 4.0394 -4.5339 -2.6288 5.5444 1.3170
9 Li :pz -1.0517 1.0457 0.1956 -0.8541 -0.0453
10 Li :dxx 0.0732 0.1528 -0.8014 -0.1012 -0.2781
11 Li :dyy 0.0732 0.1528 -0.8014 -0.1012 -0.2781
12 Li :dzz -0.7123 0.7784 1.8327 -2.9939 -0.8645
13 Li :dxx 0.8866 -1.2896 -5.8506 1.0365 4.8072
14 Li :dyy 0.8866 -1.2896 -5.8506 1.0365 4.8072
15 Li :dzz 3.8097 -2.4146 -10.7145 10.4859 2.6080
16 Li :dxx 11.8644 2.8736 -21.3867 -0.2803 -3.4568
17 Li :dyy 11.8644 2.8736 -21.3867 -0.2803 -3.4568
18 Li :dzz 12.4935 0.5700 -23.7743 1.3478 -1.0316
19 Li :fxxz 0.1639 -0.1800 -1.2121 0.1997 0.6126
20 Li :fyyz 0.1639 -0.1800 -1.2121 0.1997 0.6126
21 Li :fzzz 0.0854 0.0254 -0.8391 -0.1735 0.2505
22 Li :fxxz 0.4233 -0.7014 -3.1512 1.6885 1.6388
23 Li :fyyz 0.4233 -0.7014 -3.1512 1.6885 1.6388
24 Li :fzzz 0.6559 -0.9192 -3.4902 1.8293 1.9114
25 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
26 Li :g500 0.0207 0.1208 -0.0555 0.0378 -0.3861
27 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
28 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
29 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
30 Li :g500 -0.1851 0.1547 0.4207 -0.7925 -0.1000
31 H :s -0.1846 0.2136 0.1498 0.3137 -0.2731
32 H :s 0.2625 -0.1833 -1.1269 -0.4627 0.6759
33 H :s 1.8664 -2.6231 -20.3872 8.5065 9.0963
34 H :s -28.6203 37.9477 66.6764 -71.8088 -37.5290
35 H :pz -0.0375 0.0648 -0.1799 -0.0763 0.0524
36 H :pz 0.1355 -0.2576 0.8130 0.2938 -0.2110
37 H :pz -0.5145 -0.4077 2.4517 1.3729 0.1057
41 H :dxx 0.0478 -0.0307 -0.1292 -0.0982 0.0903
42 H :dyy 0.0478 -0.0307 -0.1292 -0.0982 0.0903
43 H :dzz 0.0462 0.0285 -0.1370 -0.2088 0.0143
44 H :fxxz -0.0155 0.0259 -0.0611 -0.0307 0.0138
45 H :fyyz -0.0155 0.0259 -0.0611 -0.0307 0.0138
46 H :fzzz -0.0155 0.0217 -0.0640 -0.0222 0.0210
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0169 -0.0907 -0.0294 0.0832 -0.0101 -0.0000 -0.0124
2 Li :px -1.1784 -2.6371 -2.1835 -6.2955 0.9988 -0.0000 -5.6777
3 Li :px -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
4 Li :px 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614
5 Li :dxz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
6 Li :dxz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
7 Li :dxz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229
8 Li :fxxx 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
9 Li :fxyy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
10 Li :fxzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
11 Li :fxxx 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
12 Li :fxyy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
13 Li :fxzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
17 H :px 0.0123 0.0112 0.0154 0.0335 -0.3363 -0.0000 -0.3287
18 H :px -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
19 H :px 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
20 H :dxz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
21 H :dxz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 -0.0000 -0.0825
22 H :fxxx 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
23 H :fxyy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
24 H :fxzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
Orbital 8 9 10
1 Li :px 0.3678 -0.0656 -0.2067
2 Li :px 16.7179 8.9060 33.2884
3 Li :px 3.3150 0.5261 2.6664
4 Li :px -0.7880 -0.0900 -0.5506
5 Li :dxz 3.4232 4.8664 6.6167
6 Li :dxz -2.6584 -13.0116 -2.9306
7 Li :dxz 0.1391 1.5185 0.0289
8 Li :fxxx -0.8727 -0.4849 -1.9655
9 Li :fxyy -0.8727 -0.4849 -1.9655
10 Li :fxzz 0.4437 0.0987 1.0769
11 Li :fxxx -1.9406 -0.7901 -2.9980
12 Li :fxyy -1.9406 -0.7901 -2.9980
13 Li :fxzz -2.0010 -0.7569 -3.3559
14 Li :g500 0.3432 1.2759 0.3956
15 Li :g500 0.3432 1.2759 0.3956
16 Li :g500 0.5939 1.4282 1.0520
17 H :px -0.0873 -0.2623 0.1902
18 H :px 0.3076 1.0239 -0.9195
19 H :px -7.7936 -4.5195 -15.7285
20 H :dxz -0.0264 -0.0065 -0.0371
21 H :dxz 0.3021 0.1016 0.5970
22 H :fxxx -0.0375 -0.0974 0.0665
23 H :fxyy -0.0375 -0.0974 0.0665
24 H :fxzz -0.0448 -0.1013 0.0472
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0169 -0.0907 -0.0294 0.0832 -0.0101 0.0000 -0.0124
2 Li :py -1.1784 -2.6371 -2.1835 -6.2955 0.9988 0.0000 -5.6777
3 Li :py -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
4 Li :py 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614
5 Li :dyz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
6 Li :dyz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
7 Li :dyz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229
8 Li :fxxy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
9 Li :fyyy 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
10 Li :fyzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
11 Li :fxxy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
12 Li :fyyy 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
13 Li :fyzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
17 H :py 0.0123 0.0112 0.0154 0.0335 -0.3363 0.0000 -0.3287
18 H :py -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
19 H :py 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
20 H :dyz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
21 H :dyz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 0.0000 -0.0825
22 H :fxxy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
23 H :fyyy 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
24 H :fyzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
Orbital 8 9 10
1 Li :py 0.3678 -0.0656 -0.2067
2 Li :py 16.7179 8.9060 33.2884
3 Li :py 3.3150 0.5261 2.6664
4 Li :py -0.7880 -0.0900 -0.5506
5 Li :dyz 3.4232 4.8664 6.6167
6 Li :dyz -2.6584 -13.0116 -2.9306
7 Li :dyz 0.1391 1.5185 0.0289
8 Li :fxxy -0.8727 -0.4849 -1.9655
9 Li :fyyy -0.8727 -0.4849 -1.9655
10 Li :fyzz 0.4437 0.0987 1.0769
11 Li :fxxy -1.9406 -0.7901 -2.9980
12 Li :fyyy -1.9406 -0.7901 -2.9980
13 Li :fyzz -2.0010 -0.7569 -3.3559
14 Li :g500 0.3432 1.2759 0.3956
15 Li :g500 0.3432 1.2759 0.3956
16 Li :g500 0.5939 1.4282 1.0520
17 H :py -0.0873 -0.2623 0.1902
18 H :py 0.3076 1.0239 -0.9195
19 H :py -7.7936 -4.5195 -15.7285
20 H :dyz -0.0264 -0.0065 -0.0371
21 H :dyz 0.3021 0.1016 0.5970
22 H :fxxy -0.0375 -0.0974 0.0665
23 H :fyyy -0.0375 -0.0974 0.0665
24 H :fyzz -0.0448 -0.1013 0.0472
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8200 1.5736 0.9934 3.0509 0.1264 0.0000 0.4389
2 Li :dxy 3.6708 -7.5562 -4.2735 -11.5426 0.3289 0.0000 -0.4716
3 Li :dxy -1.8181 1.5924 0.8628 1.4450 -0.0249 0.0000 0.0665
4 Li :fxyz -0.0276 -0.2573 0.4570 -0.2131 0.0596 0.0000 1.7700
5 Li :fxyz 0.0842 0.7223 -1.1378 0.1093 0.0535 -0.0000 -1.0797
6 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 0.2887 0.0213
7 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 -0.2887 0.0213
8 Li :g500 -0.2796 0.5452 0.3647 1.0626 0.6427 -0.0000 0.0935
9 H :dxy -0.0004 -0.0107 0.0140 -0.0050 0.0308 0.0000 0.0430
10 H :dxy 0.0008 0.0719 -0.1123 0.0648 -0.2241 0.0000 -0.2996
11 H :fxyz 0.0004 -0.0011 0.0040 -0.0086 -0.0114 -0.0000 0.0048
Orbital 8 9 10
1 Li :dxy -0.7728 -1.1103 0.0335
2 Li :dxy 10.1344 -1.7898 2.3553
3 Li :dxy -0.9766 0.1410 -0.2211
4 Li :fxyz 0.0321 -1.1962 0.0302
5 Li :fxyz -0.0075 0.5156 -0.0323
6 Li :g500 -1.1217 0.2717 -0.2601
7 Li :g500 -1.1217 0.2717 -0.2601
8 Li :g500 -1.1202 0.0021 -0.3332
9 H :dxy 0.0151 -0.1614 -0.1249
10 H :dxy -0.1273 1.9948 -0.1195
11 H :fxyz 0.0138 -0.0292 1.0549
Total CPU time used in SIRIUS : 1.53 seconds
Total wall time used in SIRIUS : 0.46 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -2.6118
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 : -7.5507632360894927
Iter. 1: Coupled cluster CC2 energy : -7.5507609427612090
Iter. 2: Coupled cluster CC2 energy : -7.5508298319900167
Iter. 3: Coupled cluster CC2 energy : -7.5508329849967861
Iter. 4: Coupled cluster CC2 energy : -7.5508316989987740
Iter. 5: Coupled cluster CC2 energy : -7.5508325946066277
Iter. 6: Coupled cluster CC2 energy : -7.5508326439971531
Iter. 7: Coupled cluster CC2 energy : -7.5508326153112613
Iter. 8: Coupled cluster CC2 energy : -7.5508326176861864
CC2 energy converged to within 0.10D-07 is -7.550832617686
Final 2-norm of the CC vector function: 4.87504002D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5198627665
Total MP2 energy: -7.5507632361
Total CC2 energy: -7.5508326177
+--------------------------------------------+
! 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 0.1021650694 2.7800529570
2 0.2120523400 5.7702376952
3 0.2208152124 6.0086875838
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.448667548259938
@@ 1 2 -7.338780277729570
@@ 1 3 -7.330017405294555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8795 %
Double Excitation Contribution : 3.1205 %
||T1||/||T2|| : 5.5719
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 | | 0.796125 |
| 1 1 | 3 1 | 3 | | -0.511135 |
| 1 1 | 6 1 | 6 | | 0.243939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060818 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.042789 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.069543 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.057746 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.043047 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.042606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196855
Printed all double excitations greater than 0.035330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1439 %
Double Excitation Contribution : 4.8561 %
||T1||/||T2|| : 4.4264
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 | | 0.388194 |
| 1 1 | 2 1 | 2 | | 0.678990 |
| 1 1 | 3 1 | 3 | | 0.495721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044113 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.054233 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.056043 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072031 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061179 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.052359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6345 %
Double Excitation Contribution : 4.3655 %
||T1||/||T2|| : 4.6805
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 | | -0.412264 |
| 1 1 | 2 1 | 2 | | 0.652471 |
| 1 1 | 3 1 | 3 | | -0.526396 |
| 1 1 | 6 1 | 6 | | 0.246219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.052796 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.047253 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.053185 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.071464 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061193 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.043460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.055948 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.049416 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.048305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041788
--------------------------
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 0.0788371412 2.1452677394
2 0.1946356342 5.2963050223
3 0.2155769757 5.8661479134
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.471995476480576
@@ 1 2 -7.356196983519513
@@ 1 3 -7.335255641955316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5910 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4090 %
||T1||/||T2|| : 15.6041
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 | | 0.757763 |
| 1 1 | 3 1 | 3 | | -0.515693 |
| 1 1 | 6 1 | 6 | | 0.312586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.016698 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025780 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.014073 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.015878 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020343 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1899 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8101 %
||T1||/||T2|| : 11.0653
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 | | 0.815416 |
| 1 1 | 4 1 | 4 | | -0.334432 |
| 1 1 | 7 1 | 7 | | -0.343552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042050 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.021021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.023875 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027811 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.018857 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.020176 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.018163 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7702 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2298 %
||T1||/||T2|| : 8.9619
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 | | 0.608200 |
| 1 1 | 3 1 | 3 | | 0.700755 |
| 1 1 | 6 1 | 6 | | -0.324462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025207 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.052571 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032810 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023420 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026728 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027722 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033083 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022179
*******************************************************************************
--------------------------
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 0.1525692165 4.1516195698
2 0.2349630081 6.3936686888
3 0.2885703227 7.8523979217
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.398263401148350
@@ 2 2 -7.315869609575406
@@ 2 3 -7.262262295019584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5473 %
Double Excitation Contribution : 4.4527 %
||T1||/||T2|| : 4.6323
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 | | 0.703463 |
| 2 1 | 2 1 | 2 | | -0.624878 |
| 2 1 | 4 1 | 4 | | 0.219696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068855 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049189 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042859 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065741 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047954 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056281 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1318 %
Double Excitation Contribution : 4.8682 %
||T1||/||T2|| : 4.4206
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 | | 0.664700 |
| 2 1 | 2 1 | 2 | | 0.640836 |
| 2 1 | 4 1 | 4 | | -0.305945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074613 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068838 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075247 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055467 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055612 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052644 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
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 | | 0.958804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.073018 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070018 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044465 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084995 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.050530 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.071871 |
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.048588 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071311 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.044082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
*******************************************************************************
--------------------------
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 0.1206407346 3.2828013797
2 0.2265342470 6.1643104312
3 0.2797923811 7.6135379805
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.430191883118580
@@ 2 2 -7.324298370710357
@@ 2 3 -7.271040236609783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5587 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4413 %
||T1||/||T2|| : 15.0202
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 | | -0.576090 |
| 2 1 | 2 1 | 2 | | 0.671508 |
| 2 1 | 3 1 | 3 | | 0.246593 |
| 2 1 | 4 1 | 4 | | -0.351777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017417 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015635 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.019819 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014220 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016947 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.013690 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017136 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.013286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2114 %
||T1||/||T2|| : 9.0304
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 | | 0.802474 |
| 2 1 | 2 1 | 2 | | 0.457810 |
| 2 1 | 4 1 | 4 | | -0.321077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040845 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033353 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026968 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041589 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025599 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.030223 |
| 2 1 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.022221 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0741 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9259 %
||T1||/||T2|| : 10.3444
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 | | -0.339012 |
| 2 1 | 3 1 | 3 | | 0.915665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019549 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.036878 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026621 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023424 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.035159 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.021160 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.022268 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019244
*******************************************************************************
--------------------------
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 0.1525692165 4.1516195698
2 0.2349630081 6.3936686888
3 0.2885703227 7.8523979217
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.398263401148351
@@ 3 2 -7.315869609575399
@@ 3 3 -7.262262295019573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5473 %
Double Excitation Contribution : 4.4527 %
||T1||/||T2|| : 4.6323
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 | | 0.703463 |
| 3 1 | 2 1 | 2 | | -0.624878 |
| 3 1 | 4 1 | 4 | | 0.219696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068855 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049189 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042859 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065741 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047954 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056281 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1318 %
Double Excitation Contribution : 4.8682 %
||T1||/||T2|| : 4.4206
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 | | 0.664700 |
| 3 1 | 2 1 | 2 | | 0.640836 |
| 3 1 | 4 1 | 4 | | -0.305945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074613 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068838 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075247 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055467 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055612 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052644 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
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 | | 0.958804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.073018 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070018 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044465 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084995 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.050530 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.071871 |
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.048588 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071311 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.044082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
*******************************************************************************
--------------------------
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 0.1206407346 3.2828013797
2 0.2265342470 6.1643104312
3 0.2797923811 7.6135379805
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.430191883118581
@@ 3 2 -7.324298370710349
@@ 3 3 -7.271040236609773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5587 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4413 %
||T1||/||T2|| : 15.0202
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 | | -0.576090 |
| 3 1 | 2 1 | 2 | | 0.671508 |
| 3 1 | 3 1 | 3 | | 0.246593 |
| 3 1 | 4 1 | 4 | | -0.351777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017417 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015635 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.019819 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014220 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016947 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.013690 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017136 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.013286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2114 %
||T1||/||T2|| : 9.0304
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 | | 0.802474 |
| 3 1 | 2 1 | 2 | | 0.457810 |
| 3 1 | 4 1 | 4 | | -0.321077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040845 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033353 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026968 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041589 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025599 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.030223 |
| 3 1 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.022221 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0741 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9259 %
||T1||/||T2|| : 10.3444
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 | | -0.339012 |
| 3 1 | 3 1 | 3 | | 0.915665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019549 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.036878 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026621 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023424 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.035159 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.021160 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.022268 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019244
*******************************************************************************
--------------------------
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 0.2821851598 7.6786488006
2 0.5357915625 14.5796300630
3 0.5620411035 15.2939164090
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.268647457926865
@@ 4 2 -7.015041055209270
@@ 4 3 -6.988791514191296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0418 %
Double Excitation Contribution : 4.9582 %
||T1||/||T2|| : 4.3782
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 | | 0.963192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.087600 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.067575 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.054118 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.091710 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.053065 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.052661 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | 0.050540 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5103 %
Double Excitation Contribution : 5.4897 %
||T1||/||T2|| : 4.1492
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 | | -0.851467 |
| 4 1 | 3 1 | 3 | | -0.435777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.059984 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.068503 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | 622 | 0.047811 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.066474 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.047721 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.051742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0847 %
Double Excitation Contribution : 4.9153 %
||T1||/||T2|| : 4.3983
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 | | 0.457980 |
| 4 1 | 3 1 | 3 | | -0.856406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.056291 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.047450 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.064257 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.047797 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.057238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195023
Printed all double excitations greater than 0.044341
*******************************************************************************
--------------------------
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 0.2832245585 7.7069322782
2 0.5359470337 14.5838606515
3 0.5611538275 15.2697724009
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.267608059215392
@@ 4 2 -7.014885583939607
@@ 4 3 -6.989678790190208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0517 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9483 %
||T1||/||T2|| : 10.2203
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 | | 0.981931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.038384 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.031335 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.024173 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.039753 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.025113 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.027382 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | -0.022280 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1407 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8593 %
||T1||/||T2|| : 10.7414
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 | | 0.828751 |
| 4 1 | 3 1 | 3 | | 0.520555 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029489 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.022940 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.031234 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.018755 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.023983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1711 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8289 %
||T1||/||T2|| : 10.9382
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 | | 0.533564 |
| 4 1 | 3 1 | 3 | | -0.836276 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.020880 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.022407 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.027451 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.021463 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.027809 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019106 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.025919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018209
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 : -7.5508326176861864
Iter. 1: Coupled cluster CCSD energy : -7.5565361460385700
Iter. 2: Coupled cluster CCSD energy : -7.5604030387784817
Iter. 3: Coupled cluster CCSD energy : -7.5605457220767391
Iter. 4: Coupled cluster CCSD energy : -7.5606691669376920
Iter. 5: Coupled cluster CCSD energy : -7.5607160613614353
Iter. 6: Coupled cluster CCSD energy : -7.5607162876905560
Iter. 7: Coupled cluster CCSD energy : -7.5607188897148045
Iter. 8: Coupled cluster CCSD energy : -7.5607229012876322
Iter. 9: Coupled cluster CCSD energy : -7.5607224643876227
Iter. 10: Coupled cluster CCSD energy : -7.5607222995295533
Iter. 11: Coupled cluster CCSD energy : -7.5607222018385771
Iter. 12: Coupled cluster CCSD energy : -7.5607222449925473
Iter. 13: Coupled cluster CCSD energy : -7.5607222735902466
Iter. 14: Coupled cluster CCSD energy : -7.5607222769414664
CCSD energy converged to within 0.10D-07 is -7.560722276941
Final 2-norm of the CC vector function: 3.34959488D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.5508326177
Total CCSD energy: -7.5607222769
+--------------------------------------------+
! 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 0.0939414141 2.5562759130
2 0.2040388969 5.5521808179
3 0.2140329535 5.8241329321
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.466780862817015
@@ 1 2 -7.356683380021697
@@ 1 3 -7.346689323411007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9907 %
Double Excitation Contribution : 10.0093 %
||T1||/||T2|| : 2.9984
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 | | 0.768577 |
| 1 1 | 3 1 | 3 | | -0.492153 |
| 1 1 | 6 1 | 6 | | 0.233935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.063275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8048 %
Double Excitation Contribution : 11.1952 %
||T1||/||T2|| : 2.8164
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 | | 0.286960 |
| 1 1 | 2 1 | 2 | | 0.750280 |
| 1 1 | 3 1 | 3 | | 0.390133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.188473
Printed all double excitations greater than 0.066919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0660 %
Double Excitation Contribution : 9.9340 %
||T1||/||T2|| : 3.0111
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 | | -0.466391 |
| 1 1 | 2 1 | 2 | | 0.501532 |
| 1 1 | 3 1 | 3 | | -0.585596 |
| 1 1 | 6 1 | 6 | | 0.269172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063036
--------------------------
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 0.0785783832 2.1382265746
2 0.1893291637 5.1519086162
3 0.2093579140 5.6969186344
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.482143893788681
@@ 1 2 -7.371393113220296
@@ 1 3 -7.351364362973114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
||T1||/||T2|| : 9.3337
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 | | 0.765788 |
| 1 1 | 3 1 | 3 | | -0.515612 |
| 1 1 | 6 1 | 6 | | 0.301958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
||T1||/||T2|| : 6.4220
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 | | 0.829102 |
| 1 1 | 4 1 | 4 | | -0.321222 |
| 1 1 | 7 1 | 7 | | -0.341897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1282 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8718 %
||T1||/||T2|| : 5.8156
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 | | 0.600315 |
| 1 1 | 3 1 | 3 | | 0.694919 |
| 1 1 | 6 1 | 6 | | -0.333904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033893
*******************************************************************************
--------------------------
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 0.1426650713 3.8821140691
2 0.2281769152 6.2090097084
3 0.2783830109 7.5751870679
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.418057205618851
@@ 2 2 -7.332545361703154
@@ 2 3 -7.282339266012248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 2 1 | 2 1 | 2 | | -0.605650 |
| 2 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 2 1 | 2 1 | 2 | | 0.610426 |
| 2 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3424 %
Double Excitation Contribution : 11.6576 %
||T1||/||T2|| : 2.7528
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 | | 0.917648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187981
Printed all double excitations greater than 0.068287
*******************************************************************************
--------------------------
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 0.1177413510 3.2039051387
2 0.2204938053 5.9999416507
3 0.2710267748 7.3750137014
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.442980925967735
@@ 2 2 -7.340228471686641
@@ 2 3 -7.289695502099439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 2 1 | 2 1 | 2 | | 0.665416 |
| 2 1 | 3 1 | 3 | | 0.240252 |
| 2 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 2 1 | 2 1 | 2 | | 0.478740 |
| 2 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
||T1||/||T2|| : 5.8671
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 | | -0.310467 |
| 2 1 | 3 1 | 3 | | 0.915614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033604
*******************************************************************************
--------------------------
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 0.1426650713 3.8821140691
2 0.2281769152 6.2090097084
3 0.2783830109 7.5751870679
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.418057205618851
@@ 3 2 -7.332545361703165
@@ 3 3 -7.282339266012265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 3 1 | 2 1 | 2 | | -0.605650 |
| 3 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 3 1 | 2 1 | 2 | | 0.610426 |
| 3 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3424 %
Double Excitation Contribution : 11.6576 %
||T1||/||T2|| : 2.7528
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 | | 0.917648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187981
Printed all double excitations greater than 0.068287
*******************************************************************************
--------------------------
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 0.1177413510 3.2039051387
2 0.2204938053 5.9999416507
3 0.2710267748 7.3750137014
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.442980925967735
@@ 3 2 -7.340228471686649
@@ 3 3 -7.289695502099448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 3 1 | 2 1 | 2 | | 0.665416 |
| 3 1 | 3 1 | 3 | | 0.240252 |
| 3 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 3 1 | 2 1 | 2 | | 0.478740 |
| 3 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
||T1||/||T2|| : 5.8671
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 | | -0.310467 |
| 3 1 | 3 1 | 3 | | 0.915614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033604
*******************************************************************************
--------------------------
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 0.2730794561 7.4308699996
2 0.4433589831 12.0644116330
3 0.5327457929 14.4967504559
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.287642820847164
@@ 4 2 -7.117363293807381
@@ 4 3 -7.027976484076172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2360 %
Double Excitation Contribution : 11.7640 %
||T1||/||T2|| : 2.7387
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 | | 0.926677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187868
Printed all double excitations greater than 0.068597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0681 %
Double Excitation Contribution : 90.9319 %
||T1||/||T2|| : 0.3158
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 | | -0.098233 |
| 4 1 | 2 1 | 2 | | 0.166398 |
| 4 1 | 3 1 | 3 | | 0.217912 |
| 4 1 | 4 1 | 4 | | -0.063020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8607
Printed all single excitations greater than 0.060227
Printed all double excitations greater than 0.190716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5692 %
Double Excitation Contribution : 22.4308 %
||T1||/||T2|| : 1.8596
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 | | -0.802318 |
| 4 1 | 3 1 | 3 | | -0.331378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.176147
Printed all double excitations greater than 0.094722
*******************************************************************************
--------------------------
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 0.2735605666 7.4439616822
2 0.4388307817 11.9411930053
3 0.5270285439 14.3411761983
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.287161710350778
@@ 4 2 -7.121891495194036
@@ 4 3 -7.033693733019315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
||T1||/||T2|| : 5.7763
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 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1509 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8491 %
||T1||/||T2|| : 5.8394
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 | | 0.833880 |
| 4 1 | 3 1 | 3 | | 0.495033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033759
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 : -7.5607222769414664
Iter. 1: Coupled cluster CC3 energy : -7.5607222757432870
CC3 energy converged to within 0.10D-07 is -7.560722275743
Final 2-norm of the CC vector function: 1.51257891D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.5607222769
Total CC3 energy: -7.5607222757
+--------------------------------------------+
! 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= 0.214033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0939414198 2.5562760685
2 0.2040389000 5.5521809015
3 0.2140329572 5.8241330313
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.466780855901508
@@ 1 2 -7.356683375750004
@@ 1 3 -7.346689318566686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9907 %
Double Excitation Contribution : 10.0093 %
||T1||/||T2|| : 2.9984
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 | | 0.768577 |
| 1 1 | 3 1 | 3 | | -0.492153 |
| 1 1 | 6 1 | 6 | | 0.233935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.063275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8048 %
Double Excitation Contribution : 11.1952 %
||T1||/||T2|| : 2.8164
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 | | 0.286960 |
| 1 1 | 2 1 | 2 | | 0.750280 |
| 1 1 | 3 1 | 3 | | 0.390133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.188473
Printed all double excitations greater than 0.066919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0660 %
Double Excitation Contribution : 9.9340 %
||T1||/||T2|| : 3.0111
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 | | -0.466391 |
| 1 1 | 2 1 | 2 | | 0.501532 |
| 1 1 | 3 1 | 3 | | -0.585596 |
| 1 1 | 6 1 | 6 | | 0.269172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063036
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= 0.214033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093941 2.556276
2 0.204039 5.552181
3 0.214033 5.824133
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 -7.346689318567440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9907 %
Double Excitation Contribution : 10.0093 %
||T1||/||T2|| : 2.9984
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 | | 0.768577 |
| 1 1 | 3 1 | 3 | | -0.492153 |
| 1 1 | 6 1 | 6 | | 0.233935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.063275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8048 %
Double Excitation Contribution : 11.1952 %
||T1||/||T2|| : 2.8164
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 | | 0.286960 |
| 1 1 | 2 1 | 2 | | 0.750280 |
| 1 1 | 3 1 | 3 | | 0.390133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.188473
Printed all double excitations greater than 0.066919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0660 %
Double Excitation Contribution : 9.9340 %
||T1||/||T2|| : 3.0111
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 | | -0.466391 |
| 1 1 | 2 1 | 2 | | 0.501532 |
| 1 1 | 3 1 | 3 | | -0.585596 |
| 1 1 | 6 1 | 6 | | 0.269172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063036
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= 0.204039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093941 2.556276
2 0.204039 5.552181
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 -7.356683375749227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9907 %
Double Excitation Contribution : 10.0093 %
||T1||/||T2|| : 2.9984
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 | | 0.768577 |
| 1 1 | 3 1 | 3 | | -0.492153 |
| 1 1 | 6 1 | 6 | | 0.233935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.063275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8048 %
Double Excitation Contribution : 11.1952 %
||T1||/||T2|| : 2.8164
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 | | 0.286960 |
| 1 1 | 2 1 | 2 | | 0.750280 |
| 1 1 | 3 1 | 3 | | 0.390133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.188473
Printed all double excitations greater than 0.066919
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.093941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093941 2.556276
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 -7.466780855901247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9907 %
Double Excitation Contribution : 10.0093 %
||T1||/||T2|| : 2.9984
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 | | 0.768577 |
| 1 1 | 3 1 | 3 | | -0.492153 |
| 1 1 | 6 1 | 6 | | 0.233935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.063275
--------------------------
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= 0.209358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0785783818 2.1382265384
2 0.1893291681 5.1519087362
3 0.2093579206 5.6969188137
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.482143893920176
@@ 1 2 -7.371393107611134
@@ 1 3 -7.351364355187032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
||T1||/||T2|| : 9.3337
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 | | 0.765788 |
| 1 1 | 3 1 | 3 | | -0.515612 |
| 1 1 | 6 1 | 6 | | 0.301958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
||T1||/||T2|| : 6.4220
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 | | 0.829102 |
| 1 1 | 4 1 | 4 | | -0.321222 |
| 1 1 | 7 1 | 7 | | -0.341897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1282 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8718 %
||T1||/||T2|| : 5.8156
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 | | 0.600315 |
| 1 1 | 3 1 | 3 | | 0.694919 |
| 1 1 | 6 1 | 6 | | -0.333904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033893
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= 0.209358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078578 2.138227
2 0.189329 5.151909
3 0.209358 5.696919
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 -7.351364355187268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
||T1||/||T2|| : 9.3337
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 | | 0.765788 |
| 1 1 | 3 1 | 3 | | -0.515612 |
| 1 1 | 6 1 | 6 | | 0.301958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
||T1||/||T2|| : 6.4220
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 | | 0.829102 |
| 1 1 | 4 1 | 4 | | -0.321222 |
| 1 1 | 7 1 | 7 | | -0.341897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1282 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8718 %
||T1||/||T2|| : 5.8156
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 | | 0.600315 |
| 1 1 | 3 1 | 3 | | 0.694919 |
| 1 1 | 6 1 | 6 | | -0.333904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033893
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= 0.189329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078578 2.138227
2 0.189329 5.151909
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 -7.371393107611206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
||T1||/||T2|| : 9.3337
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 | | 0.765788 |
| 1 1 | 3 1 | 3 | | -0.515612 |
| 1 1 | 6 1 | 6 | | 0.301958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3673 %
||T1||/||T2|| : 6.4220
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 | | 0.829102 |
| 1 1 | 4 1 | 4 | | -0.321222 |
| 1 1 | 7 1 | 7 | | -0.341897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030772
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.078578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078578 2.138227
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 -7.482143893920174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1349 %
||T1||/||T2|| : 9.3337
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 | | 0.765788 |
| 1 1 | 3 1 | 3 | | -0.515612 |
| 1 1 | 6 1 | 6 | | 0.301958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
*******************************************************************************
--------------------------
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= 0.278383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1426650726 3.8821141038
2 0.2281769163 6.2090097362
3 0.2783830119 7.5751870954
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.418057203146581
@@ 2 2 -7.332545359484346
@@ 2 3 -7.282339263803189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 2 1 | 2 1 | 2 | | -0.605650 |
| 2 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 2 1 | 2 1 | 2 | | 0.610426 |
| 2 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3424 %
Double Excitation Contribution : 11.6576 %
||T1||/||T2|| : 2.7528
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 | | 0.917648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187981
Printed all double excitations greater than 0.068287
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= 0.278383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142665 3.882114
2 0.228177 6.209010
3 0.278383 7.575187
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 -7.282339263803187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 2 1 | 2 1 | 2 | | -0.605650 |
| 2 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 2 1 | 2 1 | 2 | | 0.610426 |
| 2 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3424 %
Double Excitation Contribution : 11.6576 %
||T1||/||T2|| : 2.7528
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 | | 0.917648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187981
Printed all double excitations greater than 0.068287
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= 0.228177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142665 3.882114
2 0.228177 6.209010
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 -7.332545359484347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 2 1 | 2 1 | 2 | | -0.605650 |
| 2 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 2 1 | 2 1 | 2 | | 0.610426 |
| 2 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142665 3.882114
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 -7.418057203146581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 2 1 | 2 1 | 2 | | -0.605650 |
| 2 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
*******************************************************************************
--------------------------
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= 0.271027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177413541 3.2039052251
2 0.2204938115 5.9999418203
3 0.2710267809 7.3750138650
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.442980921595315
@@ 2 2 -7.340228464255488
@@ 2 3 -7.289695494890978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 2 1 | 2 1 | 2 | | 0.665416 |
| 2 1 | 3 1 | 3 | | 0.240252 |
| 2 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 2 1 | 2 1 | 2 | | 0.478740 |
| 2 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
||T1||/||T2|| : 5.8671
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 | | -0.310467 |
| 2 1 | 3 1 | 3 | | 0.915614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033604
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= 0.271027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117741 3.203905
2 0.220494 5.999942
3 0.271027 7.375014
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 -7.289695494890979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 2 1 | 2 1 | 2 | | 0.665416 |
| 2 1 | 3 1 | 3 | | 0.240252 |
| 2 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 2 1 | 2 1 | 2 | | 0.478740 |
| 2 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
||T1||/||T2|| : 5.8671
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 | | -0.310467 |
| 2 1 | 3 1 | 3 | | 0.915614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033604
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= 0.220494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117741 3.203905
2 0.220494 5.999942
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 -7.340228464255487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 2 1 | 2 1 | 2 | | 0.665416 |
| 2 1 | 3 1 | 3 | | 0.240252 |
| 2 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 2 1 | 2 1 | 2 | | 0.478740 |
| 2 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117741 3.203905
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 -7.442980921595315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 2 1 | 2 1 | 2 | | 0.665416 |
| 2 1 | 3 1 | 3 | | 0.240252 |
| 2 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
*******************************************************************************
--------------------------
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= 0.278383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1426650726 3.8821141038
2 0.2281769163 6.2090097362
3 0.2783830119 7.5751870954
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.418057203146581
@@ 3 2 -7.332545359484339
@@ 3 3 -7.282339263803150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 3 1 | 2 1 | 2 | | -0.605650 |
| 3 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 3 1 | 2 1 | 2 | | 0.610426 |
| 3 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3424 %
Double Excitation Contribution : 11.6576 %
||T1||/||T2|| : 2.7528
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 | | 0.917648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187981
Printed all double excitations greater than 0.068287
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= 0.278383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142665 3.882114
2 0.228177 6.209010
3 0.278383 7.575187
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 -7.282339263803153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 3 1 | 2 1 | 2 | | -0.605650 |
| 3 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 3 1 | 2 1 | 2 | | 0.610426 |
| 3 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3424 %
Double Excitation Contribution : 11.6576 %
||T1||/||T2|| : 2.7528
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 | | 0.917648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187981
Printed all double excitations greater than 0.068287
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= 0.228177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142665 3.882114
2 0.228177 6.209010
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 -7.332545359484341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 3 1 | 2 1 | 2 | | -0.605650 |
| 3 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0308 %
Double Excitation Contribution : 10.9692 %
||T1||/||T2|| : 2.8489
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 | | 0.653517 |
| 3 1 | 2 1 | 2 | | 0.610426 |
| 3 1 | 4 1 | 4 | | -0.293360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066240
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142665 3.882114
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 -7.418057203146581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2252 %
Double Excitation Contribution : 11.7748 %
||T1||/||T2|| : 2.7373
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 | | 0.668529 |
| 3 1 | 2 1 | 2 | | -0.605650 |
| 3 1 | 4 1 | 4 | | 0.212062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.187857
Printed all double excitations greater than 0.068629
*******************************************************************************
--------------------------
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= 0.271027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177413541 3.2039052251
2 0.2204938115 5.9999418203
3 0.2710267809 7.3750138650
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.442980921595315
@@ 3 2 -7.340228464255482
@@ 3 3 -7.289695494890957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 3 1 | 2 1 | 2 | | 0.665416 |
| 3 1 | 3 1 | 3 | | 0.240252 |
| 3 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 3 1 | 2 1 | 2 | | 0.478740 |
| 3 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
||T1||/||T2|| : 5.8671
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 | | -0.310467 |
| 3 1 | 3 1 | 3 | | 0.915614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033604
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= 0.271027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117741 3.203905
2 0.220494 5.999942
3 0.271027 7.375014
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 -7.289695494890956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 3 1 | 2 1 | 2 | | 0.665416 |
| 3 1 | 3 1 | 3 | | 0.240252 |
| 3 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 3 1 | 2 1 | 2 | | 0.478740 |
| 3 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8230 %
||T1||/||T2|| : 5.8671
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 | | -0.310467 |
| 3 1 | 3 1 | 3 | | 0.915614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033604
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= 0.220494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117741 3.203905
2 0.220494 5.999942
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 -7.340228464255483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 3 1 | 2 1 | 2 | | 0.665416 |
| 3 1 | 3 1 | 3 | | 0.240252 |
| 3 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8129 %
||T1||/||T2|| : 5.8779
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 | | 0.777558 |
| 3 1 | 2 1 | 2 | | 0.478740 |
| 3 1 | 4 1 | 4 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117741 3.203905
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 -7.442980921595315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7445 %
||T1||/||T2|| : 7.5049
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 | | -0.587691 |
| 3 1 | 2 1 | 2 | | 0.665416 |
| 3 1 | 3 1 | 3 | | 0.240252 |
| 3 1 | 4 1 | 4 | | -0.334949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
*******************************************************************************
--------------------------
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= 0.532746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2730794570 7.4308700250
2 0.4433589819 12.0644115990
3 0.5327457938 14.4967504821
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.287642818717573
@@ 4 2 -7.117363293859175
@@ 4 3 -7.027976481915592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2360 %
Double Excitation Contribution : 11.7640 %
||T1||/||T2|| : 2.7387
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 | | 0.926677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187868
Printed all double excitations greater than 0.068597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0681 %
Double Excitation Contribution : 90.9319 %
||T1||/||T2|| : 0.3158
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 | | -0.098233 |
| 4 1 | 2 1 | 2 | | 0.166398 |
| 4 1 | 3 1 | 3 | | 0.217912 |
| 4 1 | 4 1 | 4 | | -0.063020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8607
Printed all single excitations greater than 0.060227
Printed all double excitations greater than 0.190716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5692 %
Double Excitation Contribution : 22.4308 %
||T1||/||T2|| : 1.8596
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 | | -0.802318 |
| 4 1 | 3 1 | 3 | | -0.331378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.176147
Printed all double excitations greater than 0.094722
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= 0.532746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273079 7.430870
2 0.443359 12.064412
3 0.532746 14.496750
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 -7.027976481915597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2360 %
Double Excitation Contribution : 11.7640 %
||T1||/||T2|| : 2.7387
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 | | 0.926677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187868
Printed all double excitations greater than 0.068597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0681 %
Double Excitation Contribution : 90.9319 %
||T1||/||T2|| : 0.3158
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 | | -0.098233 |
| 4 1 | 2 1 | 2 | | 0.166398 |
| 4 1 | 3 1 | 3 | | 0.217912 |
| 4 1 | 4 1 | 4 | | -0.063020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8607
Printed all single excitations greater than 0.060227
Printed all double excitations greater than 0.190716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5692 %
Double Excitation Contribution : 22.4308 %
||T1||/||T2|| : 1.8596
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 | | -0.802318 |
| 4 1 | 3 1 | 3 | | -0.331378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.176147
Printed all double excitations greater than 0.094722
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= 0.443359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273079 7.430870
2 0.443359 12.064412
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 -7.117363293859176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2360 %
Double Excitation Contribution : 11.7640 %
||T1||/||T2|| : 2.7387
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 | | 0.926677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187868
Printed all double excitations greater than 0.068597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0681 %
Double Excitation Contribution : 90.9319 %
||T1||/||T2|| : 0.3158
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 | | -0.098233 |
| 4 1 | 2 1 | 2 | | 0.166398 |
| 4 1 | 3 1 | 3 | | 0.217912 |
| 4 1 | 4 1 | 4 | | -0.063020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8607
Printed all single excitations greater than 0.060227
Printed all double excitations greater than 0.190716
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273079 7.430870
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 -7.287642818717573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2360 %
Double Excitation Contribution : 11.7640 %
||T1||/||T2|| : 2.7387
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 | | 0.926677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187868
Printed all double excitations greater than 0.068597
*******************************************************************************
--------------------------
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= 0.527029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735605727 7.4439618484
2 0.4388307805 11.9411929727
3 0.5270285496 14.3411763517
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.287161703045502
@@ 4 2 -7.121891495194042
@@ 4 3 -7.033693726184637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
||T1||/||T2|| : 5.7763
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 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1509 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8491 %
||T1||/||T2|| : 5.8394
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 | | 0.833880 |
| 4 1 | 3 1 | 3 | | 0.495033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033759
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= 0.527029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273561 7.443962
2 0.438831 11.941193
3 0.527029 14.341176
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 -7.033693726184632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
||T1||/||T2|| : 5.7763
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 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1509 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8491 %
||T1||/||T2|| : 5.8394
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 | | 0.833880 |
| 4 1 | 3 1 | 3 | | 0.495033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033759
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= 0.438831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273561 7.443962
2 0.438831 11.941193
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 -7.121891495194042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
||T1||/||T2|| : 5.7763
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 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273561 7.443962
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 -7.287161703045503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution (+/-): 0.0000 % / 2.9099 %
||T1||/||T2|| : 5.7763
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 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.5198627665
Total MP2 energy: -7.5507632361
Total CC2 energy: -7.5508326177
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1021651 | 2.78005 | 22422.641 | 96.88 |
| ^1A1 | 2 | 0.2120523 | 5.77024 | 46540.109 | 95.14 |
| ^1A1 | 3 | 0.2208152 | 6.00869 | 48463.337 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0788371 | 2.14527 | 17302.752 | 99.59 |
| ^3A1 | 2 | 0.1946356 | 5.29631 | 42717.584 | 99.19 |
| ^3A1 | 3 | 0.2155770 | 5.86615 | 47313.677 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1525692 | 4.15162 | 33485.072 | 95.55 |
| ^1B1 | 2 | 0.2349630 | 6.39367 | 51568.419 | 95.13 |
| ^1B1 | 3 | 0.2885703 | 7.85240 | 63333.865 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1206407 | 3.28280 | 26477.581 | 99.56 |
| ^3B1 | 2 | 0.2265342 | 6.16431 | 49718.520 | 98.79 |
| ^3B1 | 3 | 0.2797924 | 7.61354 | 61407.329 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1525692 | 4.15162 | 33485.072 | 95.55 |
| ^1B2 | 2 | 0.2349630 | 6.39367 | 51568.419 | 95.13 |
| ^1B2 | 3 | 0.2885703 | 7.85240 | 63333.865 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1206407 | 3.28280 | 26477.581 | 99.56 |
| ^3B2 | 2 | 0.2265342 | 6.16431 | 49718.520 | 98.79 |
| ^3B2 | 3 | 0.2797924 | 7.61354 | 61407.329 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2821852 | 7.67865 | 61932.483 | 95.04 |
| ^1A2 | 2 | 0.5357916 | 14.57963 | 117592.655 | 94.51 |
| ^1A2 | 3 | 0.5620411 | 15.29392 | 123353.763 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2832246 | 7.70693 | 62160.605 | 99.05 |
| ^3A2 | 2 | 0.5359470 | 14.58386 | 117626.777 | 99.14 |
| ^3A2 | 3 | 0.5611538 | 15.26977 | 123159.028 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4486675483
2 ^1A1 -7.3387802777
3 ^1A1 -7.3300174053
1 ^3A1 -7.4719954765
2 ^3A1 -7.3561969835
3 ^3A1 -7.3352556420
1 ^1B1 -7.3982634011
2 ^1B1 -7.3158696096
3 ^1B1 -7.2622622950
1 ^3B1 -7.4301918831
2 ^3B1 -7.3242983707
3 ^3B1 -7.2710402366
1 ^1B2 -7.3982634011
2 ^1B2 -7.3158696096
3 ^1B2 -7.2622622950
1 ^3B2 -7.4301918831
2 ^3B2 -7.3242983707
3 ^3B2 -7.2710402366
1 ^1A2 -7.2686474579
2 ^1A2 -7.0150410552
3 ^1A2 -6.9887915142
1 ^3A2 -7.2676080592
2 ^3A2 -7.0148855839
3 ^3A2 -6.9896787902
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.5508326177
Total CCSD energy: -7.5607222769
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0939414 | 2.55628 | 20617.757 | 89.99 |
| ^1A1 | 2 | 0.2040389 | 5.55218 | 44781.361 | 88.80 |
| ^1A1 | 3 | 0.2140330 | 5.82413 | 46974.803 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0785784 | 2.13823 | 17245.962 | 98.87 |
| ^3A1 | 2 | 0.1893292 | 5.15191 | 41552.948 | 97.63 |
| ^3A1 | 3 | 0.2093579 | 5.69692 | 45948.751 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
| ^1B1 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
| ^1B1 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1177414 | 3.20391 | 25841.239 | 98.26 |
| ^3B1 | 2 | 0.2204938 | 5.99994 | 48392.796 | 97.19 |
| ^3B1 | 3 | 0.2710268 | 7.37501 | 59483.501 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
| ^1B2 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
| ^1B2 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1177414 | 3.20391 | 25841.239 | 98.26 |
| ^3B2 | 2 | 0.2204938 | 5.99994 | 48392.796 | 97.19 |
| ^3B2 | 3 | 0.2710268 | 7.37501 | 59483.501 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2730795 | 7.43087 | 59934.012 | 88.24 |
| ^1A2 | 2 | 0.4433590 | 12.06441 | 97306.048 | 9.07 |
| ^1A2 | 3 | 0.5327458 | 14.49675 | 116924.185 | 77.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2735606 | 7.44396 | 60039.604 | 97.09 |
| ^3A2 | 2 | 0.4388308 | 11.94119 | 96312.223 | 0.00 |
| ^3A2 | 3 | 0.5270285 | 14.34118 | 115669.394 | 97.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4667808628
2 ^1A1 -7.3566833800
3 ^1A1 -7.3466893234
1 ^3A1 -7.4821438938
2 ^3A1 -7.3713931132
3 ^3A1 -7.3513643630
1 ^1B1 -7.4180572056
2 ^1B1 -7.3325453617
3 ^1B1 -7.2823392660
1 ^3B1 -7.4429809260
2 ^3B1 -7.3402284717
3 ^3B1 -7.2896955021
1 ^1B2 -7.4180572056
2 ^1B2 -7.3325453617
3 ^1B2 -7.2823392660
1 ^3B2 -7.4429809260
2 ^3B2 -7.3402284717
3 ^3B2 -7.2896955021
1 ^1A2 -7.2876428208
2 ^1A2 -7.1173632938
3 ^1A2 -7.0279764841
1 ^3A2 -7.2871617104
2 ^3A2 -7.1218914952
3 ^3A2 -7.0336937330
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.5607222769
Total CC3 energy: -7.5607222757
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0939414 | 2.55628 | 20617.758 | 89.99 |
| ^1A1 | 2 | 0.2040389 | 5.55218 | 44781.362 | 88.80 |
| ^1A1 | 3 | 0.2140330 | 5.82413 | 46974.804 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0785784 | 2.13823 | 17245.961 | 98.87 |
| ^3A1 | 2 | 0.1893292 | 5.15191 | 41552.949 | 97.63 |
| ^3A1 | 3 | 0.2093579 | 5.69692 | 45948.752 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
| ^1B1 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
| ^1B1 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1177414 | 3.20391 | 25841.240 | 98.26 |
| ^3B1 | 2 | 0.2204938 | 5.99994 | 48392.798 | 97.19 |
| ^3B1 | 3 | 0.2710268 | 7.37501 | 59483.502 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 |
| ^1B2 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 |
| ^1B2 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1177414 | 3.20391 | 25841.240 | 98.26 |
| ^3B2 | 2 | 0.2204938 | 5.99994 | 48392.798 | 97.19 |
| ^3B2 | 3 | 0.2710268 | 7.37501 | 59483.502 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2730795 | 7.43087 | 59934.013 | 88.24 |
| ^1A2 | 2 | 0.4433590 | 12.06441 | 97306.048 | 9.07 |
| ^1A2 | 3 | 0.5327458 | 14.49675 | 116924.186 | 77.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2735606 | 7.44396 | 60039.605 | 97.09 |
| ^3A2 | 2 | 0.4388308 | 11.94119 | 96312.223 | 0.00 |
| ^3A2 | 3 | 0.5270285 | 14.34118 | 115669.396 | 97.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4667808559
2 ^1A1 -7.3566833757
3 ^1A1 -7.3466893186
1 ^3A1 -7.4821438939
2 ^3A1 -7.3713931076
3 ^3A1 -7.3513643552
1 ^1B1 -7.4180572031
2 ^1B1 -7.3325453595
3 ^1B1 -7.2823392638
1 ^3B1 -7.4429809216
2 ^3B1 -7.3402284643
3 ^3B1 -7.2896954949
1 ^1B2 -7.4180572031
2 ^1B2 -7.3325453595
3 ^1B2 -7.2823392638
1 ^3B2 -7.4429809216
2 ^3B2 -7.3402284643
3 ^3B2 -7.2896954949
1 ^1A2 -7.2876428187
2 ^1A2 -7.1173632939
3 ^1A2 -7.0279764819
1 ^3A2 -7.2871617030
2 ^3A2 -7.1218914952
3 ^3A2 -7.0336937262
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1329.304 416.452
Date and time (Linux) : Sat Jan 18 07:33:51 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 13 seconds
Total wall time used in DALTON: 6 minutes 58 seconds
Date and time (Linux) : Sat Jan 18 07:33:51 2020
Host name : cribbar001
Reference in New Issue Copy Permalink