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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 1.100
*******************************************************************
*********** 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 -0.13816438 Isotope 1
1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.298594 0.000000 1.000000 0.000000
IC 0.298594 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1692529.56 MHz ( 56.456709 cm-1)
@ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279
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 1.52 seconds
Total CPU time used in HERMIT: 1.74 seconds
Total wall time used in HERMIT: 0.59 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
-2.617379 -0.465086 -0.149672 -0.071864
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 0.70 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -7.29702045750 2.00D+00 -7.30D+00 2 0 0 0
Virial theorem: -V/T = 1.782261
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.39991324845 3.15D-01 -1.03D-01 2 0 0 0
Virial theorem: -V/T = 1.844539
@ MULPOP Li -0.19; H 0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.40990385027 8.14D-02 -9.99D-03 2 0 0 0
Virial theorem: -V/T = 1.850776
@ MULPOP Li -0.25; H 0.25;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.41237462522 4.00D-02 -2.47D-03 2 0 0 0
Virial theorem: -V/T = 1.852075
@ MULPOP Li -0.17; H 0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.41358907915 1.17D-02 -1.21D-03 2 0 0 0
Virial theorem: -V/T = 1.852423
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 6 -7.41373767043 2.92D-03 -1.49D-04 2 0 0 0
Virial theorem: -V/T = 1.852381
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 7 -7.41374768515 3.50D-04 -1.00D-05 2 0 0 0
Virial theorem: -V/T = 1.852395
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 8 -7.41374774571 5.78D-05 -6.06D-08 2 0 0 0
Virial theorem: -V/T = 1.852389
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 9 -7.41374774652 8.37D-06 -8.09D-10 2 0 0 0
Virial theorem: -V/T = 1.852391
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 10 -7.41374774655 1.41D-06 -3.07D-11 2 0 0 0
Virial theorem: -V/T = 1.852390
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 11 -7.41374774655 3.34D-07 -4.55D-13 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.413747746548 3.34D-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 -2.68544863 -0.28162680 -0.00344891 0.04930945 0.05145400
0.14756084 0.17108962 0.17149545 0.18175801 0.35327940
0.39456665 0.44774804 0.45707052 0.46297256 0.50653971
0.68442561 0.79476456 0.93337163 0.99042665 1.04751927
1.18855573 1.24037678
2 B1 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604
0.49444359 0.50307748 0.56676412 0.96898521 1.09908513
1.23744291 1.24846857 1.27771371 1.34717919 1.81969758
1.98059782 2.95192917 3.52426751 4.88089235 5.90202515
3 B2 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604
0.49444359 0.50307748 0.56676412 0.96898521 1.09908513
1.23744291 1.24846857 1.27771371 1.34717919 1.81969758
1.98059782 2.95192917 3.52426751 4.88089235 5.90202515
4 A2 0.17108962 0.45707052 0.50653971 0.99042665 1.24037678
1.24925683 1.31305716 1.94372455 3.20073300 6.23831880
8.82755943
E(LUMO) : -0.00344891 au (symmetry 1)
- E(HOMO) : -0.28162680 au (symmetry 1)
------------------------------------------
gap : 0.27817789 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.436 0.406
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.413747746548
@ Nuclear repulsion: 2.727272727273
@ Electronic energy: -10.141020473821
@ Final gradient norm: 0.000000334255
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 1.0057 0.0619 -0.0169 0.0262 0.0185 -0.0980 -0.0000
2 Li :s 0.0307 0.5427 0.0063 -0.0128 -0.0452 -0.0392 -0.0000
3 Li :s 0.2578 0.0498 13.5954 7.3952 47.4032 57.4033 -0.0000
4 Li :s 0.2617 0.4623 -20.0773 -33.7724 -68.0973 -97.6155 0.0000
5 Li :s -0.0085 0.0216 2.4773 3.8971 5.9747 5.8266 -0.0000
6 Li :pz 0.0545 0.2074 -0.0832 -0.0629 0.0630 -0.0178 0.0000
7 Li :pz 0.0242 0.0037 -0.3410 -2.4936 -0.0236 -5.9973 -0.0000
8 Li :pz 0.0011 0.0645 0.2257 -1.7494 2.1003 -0.3598 -0.0000
9 Li :pz -0.0002 0.0027 -0.5290 1.4292 -1.0820 0.4707 0.0000
10 Li :dxx -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 0.4082
11 Li :dyy -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 -0.4082
12 Li :dzz -0.0107 -0.0122 -0.0918 0.2286 -0.3828 -0.3095 0.0000
13 Li :dxx -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 -1.8274
14 Li :dyy -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 1.8274
15 Li :dzz -0.0672 0.0171 0.6382 0.0449 2.2487 3.3441 -0.0000
16 Li :dxx -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 0.9069
17 Li :dyy -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 -0.9069
18 Li :dzz -0.0402 -0.0313 2.5318 3.3071 8.3271 13.2861 -0.0000
19 Li :fxxz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 0.0135
20 Li :fyyz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 -0.0135
21 Li :fzzz -0.0014 0.0111 0.0406 0.1004 0.1092 0.4116 -0.0000
22 Li :fxxz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 -0.0426
23 Li :fyyz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 0.0426
24 Li :fzzz -0.0020 0.0145 0.1681 -0.0517 0.5000 1.2876 -0.0000
25 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 0.1392
26 Li :g500 0.0018 -0.0011 -0.0169 0.0124 -0.0351 -0.1211 -0.0000
27 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 0.1392
28 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 -0.1392
29 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 -0.1392
30 Li :g500 0.0007 -0.0028 -0.0207 0.0380 -0.0941 -0.0567 0.0000
31 H :s 0.4433 0.8289 -0.1939 -0.1289 0.1950 0.1558 0.0000
32 H :s -0.1348 -0.0073 0.1019 0.0665 0.2095 0.6501 0.0000
33 H :s -0.3014 -0.0472 0.8773 1.0704 2.2296 8.3003 -0.0000
34 H :s -0.1306 -0.1174 -4.6676 9.6633 -16.0978 -21.2747 0.0000
35 H :pz -0.0318 0.0075 0.0033 0.0481 -0.0055 0.0901 -0.0000
36 H :pz 0.0707 -0.0270 -0.0112 -0.2045 -0.0009 -0.3899 0.0000
37 H :pz 0.0349 0.0257 -0.1319 -0.5570 -0.3179 -1.0591 0.0000
41 H :dxx -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 0.0002
42 H :dyy -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 -0.0002
43 H :dzz -0.0169 -0.0064 0.0152 0.0333 0.0285 0.0805 -0.0000
44 H :fxxz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 -0.0002
45 H :fyyz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 0.0002
46 H :fzzz -0.0059 0.0028 0.0006 0.0163 -0.0016 0.0325 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0365 -0.2083 -0.2633 -0.0307 -0.3130
2 Li :s -0.1566 -0.4505 -0.6565 0.0586 -0.4031
3 Li :s -81.2003 18.1368 121.4528 65.8628 20.5993
4 Li :s 94.2058 31.2625-167.7191 7.3052 22.0469
5 Li :s -5.3139 -2.9038 6.9169 -1.1398 -1.5941
6 Li :pz 0.1328 0.0024 -0.0740 0.2505 0.0460
7 Li :pz -2.3416 3.4726 -9.9642 8.0131 -1.4746
8 Li :pz -4.3973 4.4810 2.8322 5.9717 2.2392
9 Li :pz 1.1403 -1.0146 -0.2484 -0.9354 -0.2236
10 Li :dxx -0.0605 -0.2205 0.8279 -0.2458 -0.3625
11 Li :dyy -0.0605 -0.2205 0.8279 -0.2458 -0.3625
12 Li :dzz 0.9099 -1.0340 -1.6789 -3.3091 -1.0391
13 Li :dxx -1.1478 1.2131 6.2494 0.6667 4.2564
14 Li :dyy -1.1478 1.2131 6.2494 0.6667 4.2564
15 Li :dzz -4.4412 2.5381 11.0791 10.4137 2.1803
16 Li :dxx -11.6741 -3.3531 22.4006 0.1203 -2.5720
17 Li :dyy -11.6741 -3.3531 22.4006 0.1203 -2.5720
18 Li :dzz -12.3553 -1.0994 24.6489 1.7149 0.0466
19 Li :fxxz -0.2071 0.2094 1.1792 0.1918 0.6296
20 Li :fyyz -0.2071 0.2094 1.1792 0.1918 0.6296
21 Li :fzzz -0.0855 -0.0519 0.8402 -0.2344 0.1730
22 Li :fxxz -0.5972 0.8227 3.1441 1.7257 1.4977
23 Li :fyyz -0.5972 0.8227 3.1441 1.7257 1.4977
24 Li :fzzz -0.8252 1.0188 3.4587 1.8904 1.9218
25 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003
26 Li :g500 -0.0085 -0.1350 0.0482 0.0160 -0.4007
27 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491
28 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003
29 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491
30 Li :g500 0.2324 -0.1937 -0.4102 -0.8247 -0.0998
31 H :s 0.2269 -0.2244 -0.1080 0.3396 -0.1693
32 H :s -0.2730 0.1405 1.2043 -0.5320 0.8810
33 H :s -2.8339 2.6784 20.8306 7.1238 6.4362
34 H :s 36.6149 -44.0569 -75.6120 -85.2171 -49.8439
35 H :pz 0.0398 -0.0724 0.1459 -0.0726 -0.0412
36 H :pz -0.1535 0.3209 -0.6778 0.3471 0.1877
37 H :pz 0.2586 1.1110 -2.0677 2.4660 1.1611
41 H :dxx -0.0474 0.0268 0.1425 -0.0972 0.1433
42 H :dyy -0.0474 0.0268 0.1425 -0.0972 0.1433
43 H :dzz -0.0334 -0.0635 0.1324 -0.2580 0.0217
44 H :fxxz 0.0164 -0.0291 0.0512 -0.0294 -0.0204
45 H :fyyz 0.0164 -0.0291 0.0512 -0.0294 -0.0204
46 H :fzzz 0.0157 -0.0227 0.0534 -0.0182 -0.0116
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388
2 Li :px -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128
3 Li :px -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919
4 Li :px 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048
5 Li :dxz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 0.0000 -2.3586
6 Li :dxz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772
7 Li :dxz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193
8 Li :fxxx 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712
9 Li :fxyy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712
10 Li :fxzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816
11 Li :fxxx 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032
12 Li :fxyy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032
13 Li :fxzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470
14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868
15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868
16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 0.0000 -0.5117
17 H :px 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226
18 H :px -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962
19 H :px 0.6966 1.4714 1.0392 3.9978 0.7733 -0.0000 2.8109
20 H :dxz 0.0018 0.0054 0.0013 0.0110 -0.0004 -0.0000 0.0013
21 H :dxz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 -0.0000 -0.0883
22 H :fxxx 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176
23 H :fxyy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176
24 H :fxzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154
Orbital 8 9 10
1 Li :px 0.4071 0.0558 -0.1414
2 Li :px 18.7463 -9.6719 36.7764
3 Li :px 3.4114 -0.5706 2.8186
4 Li :px -0.8014 0.0982 -0.5758
5 Li :dxz 3.4592 -4.8347 6.5555
6 Li :dxz -2.4719 12.8982 -2.5210
7 Li :dxz 0.1081 -1.5122 -0.0100
8 Li :fxxx -0.9974 0.5273 -2.1808
9 Li :fxyy -0.9974 0.5273 -2.1808
10 Li :fxzz 0.2059 0.0260 0.5848
11 Li :fxxx -2.1162 0.8553 -3.2799
12 Li :fxyy -2.1162 0.8553 -3.2799
13 Li :fxzz -2.1398 0.8252 -3.6472
14 Li :g500 0.3347 -1.2671 0.3873
15 Li :g500 0.3347 -1.2671 0.3873
16 Li :g500 0.5409 -1.3864 0.8932
17 H :px -0.0609 0.2574 0.2327
18 H :px 0.1872 -0.9958 -1.1424
19 H :px -8.1945 4.5977 -16.2107
20 H :dxz -0.0254 0.0089 -0.0356
21 H :dxz 0.3097 -0.1176 0.6111
22 H :fxxx -0.0293 0.0963 0.0800
23 H :fxyy -0.0293 0.0963 0.0800
24 H :fxzz -0.0370 0.1003 0.0612
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388
2 Li :py -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 0.0000 -7.6128
3 Li :py -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 0.0000 -0.5919
4 Li :py 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048
5 Li :dyz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 0.0000 -2.3586
6 Li :dyz 0.6243 0.2084 4.0645 1.1555 7.8926 -0.0000 5.0772
7 Li :dyz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193
8 Li :fxxy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712
9 Li :fyyy 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712
10 Li :fyzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816
11 Li :fxxy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032
12 Li :fyyy 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032
13 Li :fyzz 0.1838 0.4016 0.3176 1.1258 -0.4360 -0.0000 1.4470
14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868
15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868
16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 0.0000 -0.5117
17 H :py 0.0087 0.0012 0.0151 0.0101 0.3347 0.0000 -0.3226
18 H :py -0.0184 -0.0024 -0.0548 0.0380 -1.2434 -0.0000 1.2962
19 H :py 0.6966 1.4714 1.0392 3.9978 0.7733 -0.0000 2.8109
20 H :dyz 0.0018 0.0054 0.0013 0.0110 -0.0004 -0.0000 0.0013
21 H :dyz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 0.0000 -0.0883
22 H :fxxy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176
23 H :fyyy 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176
24 H :fyzz 0.0041 0.0037 0.0074 0.0088 0.1249 0.0000 -0.1154
Orbital 8 9 10
1 Li :py 0.4071 0.0558 -0.1414
2 Li :py 18.7463 -9.6719 36.7764
3 Li :py 3.4114 -0.5706 2.8186
4 Li :py -0.8014 0.0982 -0.5758
5 Li :dyz 3.4592 -4.8347 6.5555
6 Li :dyz -2.4719 12.8982 -2.5210
7 Li :dyz 0.1081 -1.5122 -0.0100
8 Li :fxxy -0.9974 0.5273 -2.1808
9 Li :fyyy -0.9974 0.5273 -2.1808
10 Li :fyzz 0.2059 0.0260 0.5848
11 Li :fxxy -2.1162 0.8553 -3.2799
12 Li :fyyy -2.1162 0.8553 -3.2799
13 Li :fyzz -2.1398 0.8252 -3.6472
14 Li :g500 0.3347 -1.2671 0.3873
15 Li :g500 0.3347 -1.2671 0.3873
16 Li :g500 0.5409 -1.3864 0.8932
17 H :py -0.0609 0.2574 0.2327
18 H :py 0.1872 -0.9958 -1.1424
19 H :py -8.1945 4.5977 -16.2107
20 H :dyz -0.0254 0.0089 -0.0356
21 H :dyz 0.3097 -0.1176 0.6111
22 H :fxxy -0.0293 0.0963 0.0800
23 H :fyyy -0.0293 0.0963 0.0800
24 H :fyzz -0.0370 0.1003 0.0612
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8164 1.5673 0.9815 3.0470 0.0973 -0.0000 0.4640
2 Li :dxy 3.6548 -7.5788 -4.1857 -11.5686 0.3866 0.0000 -0.3807
3 Li :dxy -1.8139 1.5990 0.8521 1.4501 -0.0311 -0.0000 0.0606
4 Li :fxyz -0.0270 -0.2571 0.4571 -0.2254 -0.0416 0.0000 1.7690
5 Li :fxyz 0.0852 0.7201 -1.1398 0.1148 0.1114 -0.0000 -1.0770
6 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 0.2887 0.0044
7 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 -0.2887 0.0044
8 Li :g500 -0.2785 0.5483 0.3542 1.0645 0.6281 -0.0000 0.1112
9 H :dxy -0.0002 -0.0117 0.0142 -0.0062 0.0263 0.0000 0.0458
10 H :dxy -0.0003 0.0767 -0.1162 0.0766 -0.1931 -0.0000 -0.3199
11 H :fxyz 0.0005 -0.0000 0.0031 -0.0090 -0.0128 -0.0000 0.0015
Orbital 8 9 10
1 Li :dxy -0.7658 -1.1865 0.0303
2 Li :dxy 10.2258 -2.2310 2.4645
3 Li :dxy -0.9850 0.1782 -0.2316
4 Li :fxyz 0.0375 -1.1940 -0.0067
5 Li :fxyz -0.0083 0.5243 -0.0085
6 Li :g500 -1.1321 0.3222 -0.2718
7 Li :g500 -1.1321 0.3222 -0.2718
8 Li :g500 -1.1305 0.0783 -0.3488
9 H :dxy 0.0196 -0.1595 -0.1371
10 H :dxy -0.1563 2.0638 -0.1255
11 H :fxyz 0.0120 -0.0317 1.0562
Total CPU time used in SIRIUS : 1.46 seconds
Total wall time used in SIRIUS : 0.43 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 -2.6854
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 : -7.4445100498116661
Iter. 1: Coupled cluster CC2 energy : -7.4445074685846793
Iter. 2: Coupled cluster CC2 energy : -7.4445804372676898
Iter. 3: Coupled cluster CC2 energy : -7.4445840922600590
Iter. 4: Coupled cluster CC2 energy : -7.4445826750260400
Iter. 5: Coupled cluster CC2 energy : -7.4445837773993757
Iter. 6: Coupled cluster CC2 energy : -7.4445838901771637
Iter. 7: Coupled cluster CC2 energy : -7.4445838482934423
Iter. 8: Coupled cluster CC2 energy : -7.4445838521909309
CC2 energy converged to within 0.10D-07 is -7.444583852191
Final 2-norm of the CC vector function: 6.92556405D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4137477465
Total MP2 energy: -7.4445100498
Total CC2 energy: -7.4445838522
+--------------------------------------------+
! 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 0.0880100249 2.3948746011
2 0.2032862253 5.5316995814
3 0.2119871277 5.7684631808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.356573827320831
@@ 1 2 -7.241297626882995
@@ 1 3 -7.232596724441129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9834 %
Double Excitation Contribution : 3.0166 %
||T1||/||T2|| : 5.6701
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 | | 0.800838 |
| 1 1 | 3 1 | 3 | | -0.502860 |
| 1 1 | 6 1 | 6 | | -0.242422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065247 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.040887 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070526 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.054075 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.043513 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.039972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1364 %
Double Excitation Contribution : 4.8636 %
||T1||/||T2|| : 4.4227
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 | | 0.460638 |
| 1 1 | 2 1 | 2 | | 0.532136 |
| 1 1 | 3 1 | 3 | | 0.594273 |
| 1 1 | 6 1 | 6 | | 0.231835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059074 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.095884 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.063669 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.045100 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.058287 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.046664 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.047754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5205 %
Double Excitation Contribution : 4.4795 %
||T1||/||T2|| : 4.6178
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 | | -0.317180 |
| 1 1 | 2 1 | 2 | | 0.778950 |
| 1 1 | 3 1 | 3 | | -0.415096 |
| 1 1 | 6 1 | 6 | | -0.216366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.047072 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.042734 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.064980 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.069646 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.073668 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.051839 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.064486 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042329
--------------------------
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 0.0626673037 1.7052640772
2 0.1870586431 5.0901246064
3 0.2053401738 5.5875903636
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.381916548534608
@@ 1 2 -7.257525209121402
@@ 1 3 -7.239243678367762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6260 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3740 %
||T1||/||T2|| : 16.3215
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 | | 0.765004 |
| 1 1 | 3 1 | 3 | | -0.506245 |
| 1 1 | 6 1 | 6 | | -0.317971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.016289 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025129 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.015121 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.019959 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.013417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1751 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8249 %
||T1||/||T2|| : 10.9647
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 | | 0.816583 |
| 1 1 | 4 1 | 4 | | -0.334314 |
| 1 1 | 7 1 | 7 | | 0.333184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045322 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.022042 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.023579 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027676 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.019714 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.018982 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2456 %
||T1||/||T2|| : 8.9040
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 | | 0.598458 |
| 1 1 | 3 1 | 3 | | 0.706798 |
| 1 1 | 6 1 | 6 | | 0.324288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025079 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055881 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031560 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031607 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026724 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028362 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033568 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022322
*******************************************************************************
--------------------------
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 0.1418791390 3.8607277629
2 0.2252035123 6.1280992974
3 0.2803225937 7.6279657995
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.302704713184795
@@ 2 2 -7.219380339937528
@@ 2 3 -7.164261258506411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4847 %
Double Excitation Contribution : 4.5153 %
||T1||/||T2|| : 4.5986
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 | | 0.702123 |
| 2 1 | 2 1 | 2 | | -0.627367 |
| 2 1 | 4 1 | 4 | | 0.222111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074711 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048903 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043281 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064662 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.043873 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047967 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.060908 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0241 %
Double Excitation Contribution : 4.9759 %
||T1||/||T2|| : 4.3700
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 | | 0.665292 |
| 2 1 | 2 1 | 2 | | 0.636792 |
| 2 1 | 4 1 | 4 | | -0.310954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082022 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071433 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076541 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053421 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.056358 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.056703 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.048014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194961
Printed all double excitations greater than 0.044613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3312 %
Double Excitation Contribution : 4.6688 %
||T1||/||T2|| : 4.5187
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 | | 0.960724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.079506 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070887 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044561 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084313 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.054736 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.068405 |
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.047441 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.072800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043215
*******************************************************************************
--------------------------
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 0.1068613520 2.9078453070
2 0.2170050044 5.9050065506
3 0.2709690452 7.3734427967
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.337722500169686
@@ 2 2 -7.227578847775255
@@ 2 3 -7.173614807037842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5886 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4114 %
||T1||/||T2|| : 15.5585
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 | | -0.573250 |
| 2 1 | 2 1 | 2 | | 0.674198 |
| 2 1 | 3 1 | 3 | | 0.239130 |
| 2 1 | 4 1 | 4 | | -0.356438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018164 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015239 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018964 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.012836 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016444 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.014390 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016463 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7610 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2390 %
||T1||/||T2|| : 8.9280
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 | | 0.804434 |
| 2 1 | 2 1 | 2 | | 0.454457 |
| 2 1 | 4 1 | 4 | | -0.323442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044763 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033806 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027373 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041346 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027634 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.028472 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0675 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9325 %
||T1||/||T2|| : 10.3071
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 | | -0.330860 |
| 2 1 | 3 1 | 3 | | 0.918818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.040181 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026927 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023484 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034903 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.022458 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.020541 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019313
*******************************************************************************
--------------------------
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 0.1418791390 3.8607277629
2 0.2252035123 6.1280992974
3 0.2803225937 7.6279657995
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.302704713184795
@@ 3 2 -7.219380339937517
@@ 3 3 -7.164261258506391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4847 %
Double Excitation Contribution : 4.5153 %
||T1||/||T2|| : 4.5986
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 | | 0.702123 |
| 3 1 | 2 1 | 2 | | -0.627367 |
| 3 1 | 4 1 | 4 | | 0.222111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074711 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048903 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043281 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064662 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.043873 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047967 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.060908 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0241 %
Double Excitation Contribution : 4.9759 %
||T1||/||T2|| : 4.3700
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 | | 0.665292 |
| 3 1 | 2 1 | 2 | | 0.636792 |
| 3 1 | 4 1 | 4 | | -0.310954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082022 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071433 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076541 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053421 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.056358 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.056703 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.048014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194961
Printed all double excitations greater than 0.044613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3312 %
Double Excitation Contribution : 4.6688 %
||T1||/||T2|| : 4.5187
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 | | 0.960724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.079506 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070887 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044561 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084313 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.054736 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.068405 |
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.047441 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.072800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043215
*******************************************************************************
--------------------------
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 0.1068613520 2.9078453070
2 0.2170050044 5.9050065506
3 0.2709690452 7.3734427967
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.337722500169686
@@ 3 2 -7.227578847775244
@@ 3 3 -7.173614807037830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5886 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4114 %
||T1||/||T2|| : 15.5585
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 | | -0.573250 |
| 3 1 | 2 1 | 2 | | 0.674198 |
| 3 1 | 3 1 | 3 | | 0.239130 |
| 3 1 | 4 1 | 4 | | -0.356438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018164 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015239 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018964 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.012836 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016444 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.014390 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016463 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7610 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2390 %
||T1||/||T2|| : 8.9280
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 | | 0.804434 |
| 3 1 | 2 1 | 2 | | 0.454457 |
| 3 1 | 4 1 | 4 | | -0.323442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044763 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033806 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027373 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041346 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027634 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.028472 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0675 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9325 %
||T1||/||T2|| : 10.3071
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 | | -0.330860 |
| 3 1 | 3 1 | 3 | | 0.918818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.040181 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026927 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023484 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034903 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.022458 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.020541 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019313
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2730830160 7.4309668702
2 0.5248785594 14.2826721437
3 0.5529259780 15.0458812261
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.171500836167579
@@ 4 2 -6.919705292780617
@@ 4 3 -6.891657874224599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8635 %
Double Excitation Contribution : 5.1365 %
||T1||/||T2|| : 4.2975
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 | | 0.962376 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095196 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.068356 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.054192 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.091639 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.056558 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.048069 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | -0.049670 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.067509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.045327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1373 %
Double Excitation Contribution : 5.8627 %
||T1||/||T2|| : 4.0071
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 | | -0.864274 |
| 4 1 | 3 1 | 3 | | -0.405477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.068061 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.049976 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.049976 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.075677 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | 622 | 0.048538 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.066172 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | -0.050950 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.053018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7876 %
Double Excitation Contribution : 5.2124 %
||T1||/||T2|| : 4.2644
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 | | 0.429006 |
| 4 1 | 3 1 | 3 | | -0.869571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.061366 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.048038 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.063919 |
| 4 1 1 1 | 6 9 1 1 | 6 9 | 670 | -0.045824 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.059707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045661
*******************************************************************************
--------------------------
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 0.2741420223 7.4597838972
2 0.5253917268 14.2966361399
3 0.5519702948 15.0198757634
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.170441829880579
@@ 4 2 -6.919192125346349
@@ 4 3 -6.892613557424899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0504 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9496 %
||T1||/||T2|| : 10.2129
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 | | 0.981842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.041625 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.031543 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.024144 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.039170 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.026661 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.025306 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | 0.021578 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1248 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8752 %
||T1||/||T2|| : 10.6425
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 | | -0.846613 |
| 4 1 | 3 1 | 3 | | -0.491268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.019669 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032573 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.023495 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018809 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.031459 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.020168 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.024593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1666 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8334 %
||T1||/||T2|| : 10.9082
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 | | 0.504299 |
| 4 1 | 3 1 | 3 | | -0.854138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.021640 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.021045 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.030152 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.021964 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.027878 |
| 4 1 1 1 | 6 9 1 1 | 6 9 | (-) 670 | 0.019432 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.026485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018258
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 : -7.4445838521909309
Iter. 1: Coupled cluster CCSD energy : -7.4504716062275662
Iter. 2: Coupled cluster CCSD energy : -7.4547552767379068
Iter. 3: Coupled cluster CCSD energy : -7.4549115095068190
Iter. 4: Coupled cluster CCSD energy : -7.4550784366050884
Iter. 5: Coupled cluster CCSD energy : -7.4551571334297417
Iter. 6: Coupled cluster CCSD energy : -7.4551578506607008
Iter. 7: Coupled cluster CCSD energy : -7.4551615063355063
Iter. 8: Coupled cluster CCSD energy : -7.4551676747926319
Iter. 9: Coupled cluster CCSD energy : -7.4551670192274271
Iter. 10: Coupled cluster CCSD energy : -7.4551667627794567
Iter. 11: Coupled cluster CCSD energy : -7.4551665951589587
Iter. 12: Coupled cluster CCSD energy : -7.4551666471398876
Iter. 13: Coupled cluster CCSD energy : -7.4551666925115558
Iter. 14: Coupled cluster CCSD energy : -7.4551667062098188
Iter. 15: Coupled cluster CCSD energy : -7.4551667070344569
CCSD energy converged to within 0.10D-07 is -7.455166707034
Final 2-norm of the CC vector function: 2.50500406D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4445838522
Total CCSD energy: -7.4551667070
+--------------------------------------------+
! 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 0.0801868706 2.1819957456
2 0.1955531207 5.3212711013
3 0.2045000353 5.5647290328
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.374979836395519
@@ 1 2 -7.259613586317946
@@ 1 3 -7.250666671685999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2225 %
Double Excitation Contribution : 10.7775 %
||T1||/||T2|| : 2.8773
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 | | 0.770994 |
| 1 1 | 3 1 | 3 | | -0.480510 |
| 1 1 | 6 1 | 6 | | -0.229608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0018 %
Double Excitation Contribution : 11.9982 %
||T1||/||T2|| : 2.7082
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 | | 0.350564 |
| 1 1 | 2 1 | 2 | | 0.657615 |
| 1 1 | 3 1 | 3 | | 0.479577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.187619
Printed all double excitations greater than 0.069277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8495 %
Double Excitation Contribution : 11.1505 %
||T1||/||T2|| : 2.8228
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 | | -0.401763 |
| 1 1 | 2 1 | 2 | | 0.613235 |
| 1 1 | 3 1 | 3 | | -0.517667 |
| 1 1 | 6 1 | 6 | | -0.252363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.073190 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.120979 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.075178 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101568 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.068266 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088523 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.085499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.188520
Printed all double excitations greater than 0.066785
--------------------------
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 0.0637174770 1.7338407471
2 0.1815420131 4.9400094699
3 0.1988343224 5.4105571417
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.391449230052144
@@ 1 2 -7.273624693889464
@@ 1 3 -7.256332384605384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0685 %
||T1||/||T2|| : 9.6221
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 | | 0.773052 |
| 1 1 | 3 1 | 3 | | -0.505708 |
| 1 1 | 6 1 | 6 | | -0.305988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2811 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7189 %
||T1||/||T2|| : 5.9816
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 | | 0.829339 |
| 1 1 | 4 1 | 4 | | -0.319429 |
| 1 1 | 7 1 | 7 | | 0.331643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2197 %
||T1||/||T2|| : 5.4825
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 | | 0.588593 |
| 1 1 | 3 1 | 3 | | 0.700452 |
| 1 1 | 6 1 | 6 | | 0.335131 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093604 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.067091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050810 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.043548 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.040627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
*******************************************************************************
--------------------------
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 0.1316740007 3.5830318224
2 0.2182835543 5.9397976626
3 0.2697937311 7.3414608737
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.323492706373608
@@ 2 2 -7.236883152739035
@@ 2 3 -7.185372975960957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 2 1 | 2 1 | 2 | | -0.602789 |
| 2 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 2 1 | 2 1 | 2 | | 0.605383 |
| 2 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0252 %
Double Excitation Contribution : 12.9748 %
||T1||/||T2|| : 2.5898
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 | | 0.912790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.186575
Printed all double excitations greater than 0.072041
*******************************************************************************
--------------------------
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 0.1050360764 2.8581770311
2 0.2106495561 5.7320660057
3 0.2619931873 7.1291972801
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.350130630623172
@@ 2 2 -7.244517150899225
@@ 2 3 -7.193173519733062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 2 1 | 2 1 | 2 | | 0.667253 |
| 2 1 | 3 1 | 3 | | 0.232374 |
| 2 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 2 1 | 2 1 | 2 | | 0.478428 |
| 2 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8218 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1782 %
||T1||/||T2|| : 5.5194
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 | | -0.299887 |
| 2 1 | 3 1 | 3 | | 0.917538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035655
*******************************************************************************
--------------------------
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 0.1316740007 3.5830318224
2 0.2182835543 5.9397976626
3 0.2697937311 7.3414608737
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.323492706373607
@@ 3 2 -7.236883152739035
@@ 3 3 -7.185372975960945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 3 1 | 2 1 | 2 | | -0.602789 |
| 3 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 3 1 | 2 1 | 2 | | 0.605383 |
| 3 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0252 %
Double Excitation Contribution : 12.9748 %
||T1||/||T2|| : 2.5898
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 | | 0.912790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.186575
Printed all double excitations greater than 0.072041
*******************************************************************************
--------------------------
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 0.1050360764 2.8581770311
2 0.2106495561 5.7320660057
3 0.2619931873 7.1291972801
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.350130630623168
@@ 3 2 -7.244517150899227
@@ 3 3 -7.193173519733058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 3 1 | 2 1 | 2 | | 0.667253 |
| 3 1 | 3 1 | 3 | | 0.232374 |
| 3 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 3 1 | 2 1 | 2 | | 0.478428 |
| 3 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8218 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1782 %
||T1||/||T2|| : 5.5194
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 | | -0.299887 |
| 3 1 | 3 1 | 3 | | 0.917538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035655
*******************************************************************************
--------------------------
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 0.2633372238 7.1657703743
2 0.4038403288 10.9890543471
3 0.5175897056 14.0843323426
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.191829483208797
@@ 4 2 -7.051326378211731
@@ 4 3 -6.937577001419318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6880 %
Double Excitation Contribution : 13.3120 %
||T1||/||T2|| : 2.5519
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 | | 0.918151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186213
Printed all double excitations greater than 0.072971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1967 %
Double Excitation Contribution : 93.8033 %
||T1||/||T2|| : 0.2570
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 | | -0.108717 |
| 4 1 | 2 1 | 2 | | 0.130537 |
| 4 1 | 3 1 | 3 | | 0.167958 |
| 4 1 | 4 1 | 4 | | -0.057782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8225
Printed all single excitations greater than 0.049786
Printed all double excitations greater than 0.193704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2393 %
Double Excitation Contribution : 32.7607 %
||T1||/||T2|| : 1.4326
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 | | -0.712646 |
| 4 1 | 3 1 | 3 | | -0.373663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.220011 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186112 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130133 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.186109 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.130130 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.130815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9034
Printed all single excitations greater than 0.163999
Printed all double excitations greater than 0.114474
*******************************************************************************
--------------------------
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 0.2642269242 7.1899803523
2 0.3968966614 10.8001075448
3 0.5160004235 14.0410857770
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.190939782861816
@@ 4 2 -7.058270045640251
@@ 4 3 -6.939166283512775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7451 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2549 %
||T1||/||T2|| : 5.4519
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 | | 0.970412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8001 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 | -0.215646 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8268
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 : 14.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2297 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7703 %
||T1||/||T2|| : 5.0520
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 | | -0.859240 |
| 4 1 | 3 1 | 3 | | -0.442099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.066470 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047860 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046910 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.051200 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.050813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038835
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 : -7.4551667070344569
Iter. 1: Coupled cluster CC3 energy : -7.4551667112973199
CC3 energy converged to within 0.10D-07 is -7.455166711297
Final 2-norm of the CC vector function: 1.07813351D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4551667070
Total CC3 energy: -7.4551667113
+--------------------------------------------+
! 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= 0.204500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0801868758 2.1819958847
2 0.1955531253 5.3212712255
3 0.2045000397 5.5647291503
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.374979835543403
@@ 1 2 -7.259613586016497
@@ 1 3 -7.250666671632254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2225 %
Double Excitation Contribution : 10.7775 %
||T1||/||T2|| : 2.8773
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 | | 0.770994 |
| 1 1 | 3 1 | 3 | | -0.480510 |
| 1 1 | 6 1 | 6 | | -0.229608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0018 %
Double Excitation Contribution : 11.9982 %
||T1||/||T2|| : 2.7082
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 | | 0.350564 |
| 1 1 | 2 1 | 2 | | 0.657615 |
| 1 1 | 3 1 | 3 | | 0.479577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.187619
Printed all double excitations greater than 0.069277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8495 %
Double Excitation Contribution : 11.1505 %
||T1||/||T2|| : 2.8228
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 | | -0.401763 |
| 1 1 | 2 1 | 2 | | 0.613235 |
| 1 1 | 3 1 | 3 | | -0.517667 |
| 1 1 | 6 1 | 6 | | -0.252363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.073190 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.120979 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.075178 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101568 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.068266 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088523 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.085499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.188520
Printed all double excitations greater than 0.066785
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= 0.204500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080187 2.181996
2 0.195553 5.321271
3 0.204500 5.564729
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 -7.250666671631731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2225 %
Double Excitation Contribution : 10.7775 %
||T1||/||T2|| : 2.8773
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 | | 0.770994 |
| 1 1 | 3 1 | 3 | | -0.480510 |
| 1 1 | 6 1 | 6 | | -0.229608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0018 %
Double Excitation Contribution : 11.9982 %
||T1||/||T2|| : 2.7082
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 | | 0.350564 |
| 1 1 | 2 1 | 2 | | 0.657615 |
| 1 1 | 3 1 | 3 | | 0.479577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.187619
Printed all double excitations greater than 0.069277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8495 %
Double Excitation Contribution : 11.1505 %
||T1||/||T2|| : 2.8228
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 | | -0.401763 |
| 1 1 | 2 1 | 2 | | 0.613235 |
| 1 1 | 3 1 | 3 | | -0.517667 |
| 1 1 | 6 1 | 6 | | -0.252363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.073190 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.120979 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.075178 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101568 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.068266 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088523 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.085499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.188520
Printed all double excitations greater than 0.066785
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= 0.195553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080187 2.181996
2 0.195553 5.321271
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 -7.259613586017597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2225 %
Double Excitation Contribution : 10.7775 %
||T1||/||T2|| : 2.8773
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 | | 0.770994 |
| 1 1 | 3 1 | 3 | | -0.480510 |
| 1 1 | 6 1 | 6 | | -0.229608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0018 %
Double Excitation Contribution : 11.9982 %
||T1||/||T2|| : 2.7082
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 | | 0.350564 |
| 1 1 | 2 1 | 2 | | 0.657615 |
| 1 1 | 3 1 | 3 | | 0.479577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.151651 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073469 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094076 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.076667 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.079644 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.096786 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.074365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.187619
Printed all double excitations greater than 0.069277
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080187 2.181996
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 -7.374979835543511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2225 %
Double Excitation Contribution : 10.7775 %
||T1||/||T2|| : 2.8773
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 | | 0.770994 |
| 1 1 | 3 1 | 3 | | -0.480510 |
| 1 1 | 6 1 | 6 | | -0.229608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116065 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068089 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.149231 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.084131 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116166 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.084124 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065658
--------------------------
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= 0.198834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0637174808 1.7338408516
2 0.1815420179 4.9400095994
3 0.1988343285 5.4105573077
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.391449230473329
@@ 1 2 -7.273624693392889
@@ 1 3 -7.256332382768814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0685 %
||T1||/||T2|| : 9.6221
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 | | 0.773052 |
| 1 1 | 3 1 | 3 | | -0.505708 |
| 1 1 | 6 1 | 6 | | -0.305988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2811 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7189 %
||T1||/||T2|| : 5.9816
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 | | 0.829339 |
| 1 1 | 4 1 | 4 | | -0.319429 |
| 1 1 | 7 1 | 7 | | 0.331643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2197 %
||T1||/||T2|| : 5.4825
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 | | 0.588593 |
| 1 1 | 3 1 | 3 | | 0.700452 |
| 1 1 | 6 1 | 6 | | 0.335130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093604 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.067091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050810 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.043548 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.040627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
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= 0.198834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063717 1.733841
2 0.181542 4.940010
3 0.198834 5.410557
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 -7.256332382768872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0685 %
||T1||/||T2|| : 9.6221
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 | | 0.773052 |
| 1 1 | 3 1 | 3 | | -0.505708 |
| 1 1 | 6 1 | 6 | | -0.305988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2811 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7189 %
||T1||/||T2|| : 5.9816
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 | | 0.829339 |
| 1 1 | 4 1 | 4 | | -0.319429 |
| 1 1 | 7 1 | 7 | | 0.331643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2197 %
||T1||/||T2|| : 5.4825
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 | | 0.588593 |
| 1 1 | 3 1 | 3 | | 0.700452 |
| 1 1 | 6 1 | 6 | | 0.335130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093604 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.067091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.050810 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.043548 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.040627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
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= 0.181542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063717 1.733841
2 0.181542 4.940010
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 -7.273624693392870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0685 %
||T1||/||T2|| : 9.6221
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 | | 0.773052 |
| 1 1 | 3 1 | 3 | | -0.505708 |
| 1 1 | 6 1 | 6 | | -0.305988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2811 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7189 %
||T1||/||T2|| : 5.9816
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 | | 0.829339 |
| 1 1 | 4 1 | 4 | | -0.319429 |
| 1 1 | 7 1 | 7 | | 0.331643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075907 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033688 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055590 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033944 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.050952 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.053996 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032978
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063717 1.733841
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 -7.391449230473329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0685 %
||T1||/||T2|| : 9.6221
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 | | 0.773052 |
| 1 1 | 3 1 | 3 | | -0.505708 |
| 1 1 | 6 1 | 6 | | -0.305988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025853 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037858 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.023268 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023852 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.022093 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036270 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022528 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020674
*******************************************************************************
--------------------------
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= 0.269794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1316740042 3.5830319198
2 0.2182835578 5.9397977584
3 0.2697937346 7.3414609706
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.323492707057248
@@ 2 2 -7.236883153484062
@@ 2 3 -7.185372976660657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 2 1 | 2 1 | 2 | | -0.602789 |
| 2 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 2 1 | 2 1 | 2 | | 0.605383 |
| 2 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0252 %
Double Excitation Contribution : 12.9748 %
||T1||/||T2|| : 2.5898
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 | | 0.912790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.186575
Printed all double excitations greater than 0.072041
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= 0.269794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131674 3.583032
2 0.218284 5.939798
3 0.269794 7.341461
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 -7.185372976660656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 2 1 | 2 1 | 2 | | -0.602789 |
| 2 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 2 1 | 2 1 | 2 | | 0.605383 |
| 2 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0252 %
Double Excitation Contribution : 12.9748 %
||T1||/||T2|| : 2.5898
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 | | 0.912790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.186575
Printed all double excitations greater than 0.072041
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= 0.218284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131674 3.583032
2 0.218284 5.939798
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 -7.236883153484063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 2 1 | 2 1 | 2 | | -0.602789 |
| 2 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 2 1 | 2 1 | 2 | | 0.605383 |
| 2 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131674 3.583032
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 -7.323492707057247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 2 1 | 2 1 | 2 | | -0.602789 |
| 2 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
*******************************************************************************
--------------------------
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= 0.261993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1050360815 2.8581771705
2 0.2106495622 5.7320661694
3 0.2619931931 7.1291974367
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.350130629764129
@@ 2 2 -7.244517149144861
@@ 2 3 -7.193173518240654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 2 1 | 2 1 | 2 | | 0.667253 |
| 2 1 | 3 1 | 3 | | 0.232374 |
| 2 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 2 1 | 2 1 | 2 | | 0.478428 |
| 2 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8218 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1782 %
||T1||/||T2|| : 5.5194
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 | | -0.299887 |
| 2 1 | 3 1 | 3 | | 0.917538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035655
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= 0.261993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105036 2.858177
2 0.210650 5.732066
3 0.261993 7.129197
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 -7.193173518240653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 2 1 | 2 1 | 2 | | 0.667253 |
| 2 1 | 3 1 | 3 | | 0.232374 |
| 2 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 2 1 | 2 1 | 2 | | 0.478428 |
| 2 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8218 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1782 %
||T1||/||T2|| : 5.5194
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 | | -0.299887 |
| 2 1 | 3 1 | 3 | | 0.917538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035655
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= 0.210650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105036 2.858177
2 0.210650 5.732066
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 -7.244517149144860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 2 1 | 2 1 | 2 | | 0.667253 |
| 2 1 | 3 1 | 3 | | 0.232374 |
| 2 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 2 1 | 2 1 | 2 | | 0.478428 |
| 2 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105036 2.858177
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 -7.350130629764129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 2 1 | 2 1 | 2 | | 0.667253 |
| 2 1 | 3 1 | 3 | | 0.232374 |
| 2 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
*******************************************************************************
--------------------------
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= 0.269794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1316740042 3.5830319198
2 0.2182835578 5.9397977584
3 0.2697937346 7.3414609706
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.323492707057246
@@ 3 2 -7.236883153484063
@@ 3 3 -7.185372976660664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 3 1 | 2 1 | 2 | | -0.602789 |
| 3 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 3 1 | 2 1 | 2 | | 0.605383 |
| 3 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0252 %
Double Excitation Contribution : 12.9748 %
||T1||/||T2|| : 2.5898
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 | | 0.912790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.186575
Printed all double excitations greater than 0.072041
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= 0.269794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131674 3.583032
2 0.218284 5.939798
3 0.269794 7.341461
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 -7.185372976660663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 3 1 | 2 1 | 2 | | -0.602789 |
| 3 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 3 1 | 2 1 | 2 | | 0.605383 |
| 3 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0252 %
Double Excitation Contribution : 12.9748 %
||T1||/||T2|| : 2.5898
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 | | 0.912790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.152650 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.094984 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.111732 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111913 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | 0.127704 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.092621 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.133796 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.186575
Printed all double excitations greater than 0.072041
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= 0.218284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131674 3.583032
2 0.218284 5.939798
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 -7.236883153484063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 3 1 | 2 1 | 2 | | -0.602789 |
| 3 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8377 %
Double Excitation Contribution : 12.1623 %
||T1||/||T2|| : 2.6874
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 | | 0.648182 |
| 3 1 | 2 1 | 2 | | 0.605383 |
| 3 1 | 4 1 | 4 | | -0.295463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109199 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.070508 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075143 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082456 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.086087 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099115 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.103278 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.081661 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083917 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.187444
Printed all double excitations greater than 0.069749
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131674 3.583032
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 -7.323492707057246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8712 %
Double Excitation Contribution : 13.1288 %
||T1||/||T2|| : 2.5723
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 | | 0.663843 |
| 3 1 | 2 1 | 2 | | -0.602789 |
| 3 1 | 4 1 | 4 | | 0.210914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.119414 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086459 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080188 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.092452 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.087428 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.114281 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082742 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186409
Printed all double excitations greater than 0.072467
*******************************************************************************
--------------------------
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= 0.261993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1050360815 2.8581771705
2 0.2106495622 5.7320661694
3 0.2619931931 7.1291974367
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.350130629764127
@@ 3 2 -7.244517149144862
@@ 3 3 -7.193173518240655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 3 1 | 2 1 | 2 | | 0.667253 |
| 3 1 | 3 1 | 3 | | 0.232374 |
| 3 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 3 1 | 2 1 | 2 | | 0.478428 |
| 3 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8218 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1782 %
||T1||/||T2|| : 5.5194
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 | | -0.299887 |
| 3 1 | 3 1 | 3 | | 0.917538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035655
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= 0.261993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105036 2.858177
2 0.210650 5.732066
3 0.261993 7.129197
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 -7.193173518240655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 3 1 | 2 1 | 2 | | 0.667253 |
| 3 1 | 3 1 | 3 | | 0.232374 |
| 3 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 3 1 | 2 1 | 2 | | 0.478428 |
| 3 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8218 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1782 %
||T1||/||T2|| : 5.5194
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 | | -0.299887 |
| 3 1 | 3 1 | 3 | | 0.917538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.079731 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.040701 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.057690 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050172 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | -0.058738 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.061376 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035655
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= 0.210650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105036 2.858177
2 0.210650 5.732066
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 -7.244517149144861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 3 1 | 2 1 | 2 | | 0.667253 |
| 3 1 | 3 1 | 3 | | 0.232374 |
| 3 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1620 %
||T1||/||T2|| : 5.5340
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 | | 0.774872 |
| 3 1 | 2 1 | 2 | | 0.478428 |
| 3 1 | 4 1 | 4 | | -0.333526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.069653 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039038 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.052872 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048370 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.057949 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060156 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105036 2.858177
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 -7.350130629764127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8308 %
||T1||/||T2|| : 7.3227
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 | | -0.586175 |
| 3 1 | 2 1 | 2 | | 0.667253 |
| 3 1 | 3 1 | 3 | | 0.232374 |
| 3 1 | 4 1 | 4 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041307 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033655 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.041172 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028015 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030560 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.029922 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
*******************************************************************************
--------------------------
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= 0.517590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2633372274 7.1657704716
2 0.4038403331 10.9890544625
3 0.5175897094 14.0843324458
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.191829483896733
@@ 4 2 -7.051326378233890
@@ 4 3 -6.937577001890677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6880 %
Double Excitation Contribution : 13.3120 %
||T1||/||T2|| : 2.5519
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 | | 0.918151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186213
Printed all double excitations greater than 0.072971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1967 %
Double Excitation Contribution : 93.8033 %
||T1||/||T2|| : 0.2570
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 | | -0.108717 |
| 4 1 | 2 1 | 2 | | 0.130537 |
| 4 1 | 3 1 | 3 | | 0.167958 |
| 4 1 | 4 1 | 4 | | -0.057782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8225
Printed all single excitations greater than 0.049786
Printed all double excitations greater than 0.193704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2393 %
Double Excitation Contribution : 32.7607 %
||T1||/||T2|| : 1.4326
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 | | -0.712646 |
| 4 1 | 3 1 | 3 | | -0.373663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.220011 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186112 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130133 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.186109 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.130130 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.130815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9034
Printed all single excitations greater than 0.163999
Printed all double excitations greater than 0.114474
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= 0.517590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263337 7.165770
2 0.403840 10.989054
3 0.517590 14.084332
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 -6.937577001890672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6880 %
Double Excitation Contribution : 13.3120 %
||T1||/||T2|| : 2.5519
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 | | 0.918151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186213
Printed all double excitations greater than 0.072971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1967 %
Double Excitation Contribution : 93.8033 %
||T1||/||T2|| : 0.2570
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 | | -0.108717 |
| 4 1 | 2 1 | 2 | | 0.130537 |
| 4 1 | 3 1 | 3 | | 0.167958 |
| 4 1 | 4 1 | 4 | | -0.057782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8225
Printed all single excitations greater than 0.049786
Printed all double excitations greater than 0.193704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2393 %
Double Excitation Contribution : 32.7607 %
||T1||/||T2|| : 1.4326
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 | | -0.712646 |
| 4 1 | 3 1 | 3 | | -0.373663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.220011 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186112 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130133 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.186109 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.130130 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.130815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9034
Printed all single excitations greater than 0.163999
Printed all double excitations greater than 0.114474
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= 0.403840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263337 7.165770
2 0.403840 10.989054
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 -7.051326378233890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6880 %
Double Excitation Contribution : 13.3120 %
||T1||/||T2|| : 2.5519
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 | | 0.918151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186213
Printed all double excitations greater than 0.072971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1967 %
Double Excitation Contribution : 93.8033 %
||T1||/||T2|| : 0.2570
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 | | -0.108717 |
| 4 1 | 2 1 | 2 | | 0.130537 |
| 4 1 | 3 1 | 3 | | 0.167958 |
| 4 1 | 4 1 | 4 | | -0.057782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.207957 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.299147 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.213874 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.299147 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.404808 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.263242 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.213874 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.263242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8225
Printed all single excitations greater than 0.049786
Printed all double excitations greater than 0.193704
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263337 7.165770
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 -7.191829483896734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6880 %
Double Excitation Contribution : 13.3120 %
||T1||/||T2|| : 2.5519
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 | | 0.918151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.151515 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.088161 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.108743 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108722 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | 0.119234 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078229 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123904 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.079491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186213
Printed all double excitations greater than 0.072971
*******************************************************************************
--------------------------
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= 0.516000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642269300 7.1899805098
2 0.3968966657 10.8001076608
3 0.5160004292 14.0410859317
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.190939781337581
@@ 4 2 -7.058270045640241
@@ 4 3 -6.939166282088905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7451 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2549 %
||T1||/||T2|| : 5.4519
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 | | 0.970412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8001 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 | -0.215646 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8268
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 : 14.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2297 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7703 %
||T1||/||T2|| : 5.0520
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 | | -0.859240 |
| 4 1 | 3 1 | 3 | | -0.442099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.066470 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047860 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046910 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.051200 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.050813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038835
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= 0.516000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264227 7.189981
2 0.396897 10.800108
3 0.516000 14.041086
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 -6.939166282088910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7451 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2549 %
||T1||/||T2|| : 5.4519
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 | | 0.970412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8001 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 | -0.215646 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8268
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 : 14.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2297 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7703 %
||T1||/||T2|| : 5.0520
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 | | -0.859240 |
| 4 1 | 3 1 | 3 | | -0.442099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.066470 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047860 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046910 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.051200 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.050813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038835
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= 0.396897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264227 7.189981
2 0.396897 10.800108
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 -7.058270045640241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7451 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2549 %
||T1||/||T2|| : 5.4519
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 | | 0.970412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8001 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 | -0.215646 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.312237 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.224316 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.312236 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.427556 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.281623 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.224320 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.281620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8268
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= 0.264227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264227 7.189981
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 -7.190939781337581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7451 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2549 %
||T1||/||T2|| : 5.4519
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 | | 0.970412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.080573 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.046301 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.058225 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056662 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | -0.063768 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.041183 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.065801 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036083
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.4137477465
Total MP2 energy: -7.4445100498
Total CC2 energy: -7.4445838522
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0880100 | 2.39487 | 19315.968 | 96.98 |
| ^1A1 | 2 | 0.2032862 | 5.53170 | 44616.169 | 95.14 |
| ^1A1 | 3 | 0.2119871 | 5.76846 | 46525.796 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0626673 | 1.70526 | 13753.883 | 99.63 |
| ^3A1 | 2 | 0.1870586 | 5.09012 | 41054.626 | 99.18 |
| ^3A1 | 3 | 0.2053402 | 5.58759 | 45066.959 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1418791 | 3.86073 | 31138.871 | 95.48 |
| ^1B1 | 2 | 0.2252035 | 6.12810 | 49426.457 | 95.02 |
| ^1B1 | 3 | 0.2803226 | 7.62797 | 61523.697 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1068614 | 2.90785 | 23453.356 | 99.59 |
| ^3B1 | 2 | 0.2170050 | 5.90501 | 47627.093 | 98.76 |
| ^3B1 | 3 | 0.2709690 | 7.37344 | 59470.831 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1418791 | 3.86073 | 31138.871 | 95.48 |
| ^1B2 | 2 | 0.2252035 | 6.12810 | 49426.457 | 95.02 |
| ^1B2 | 3 | 0.2803226 | 7.62797 | 61523.697 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1068614 | 2.90785 | 23453.356 | 99.59 |
| ^3B2 | 2 | 0.2170050 | 5.90501 | 47627.093 | 98.76 |
| ^3B2 | 3 | 0.2709690 | 7.37344 | 59470.831 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2730830 | 7.43097 | 59934.794 | 94.86 |
| ^1A2 | 2 | 0.5248786 | 14.28267 | 115197.527 | 94.14 |
| ^1A2 | 3 | 0.5529260 | 15.04588 | 121353.224 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2741420 | 7.45978 | 60167.219 | 99.05 |
| ^3A2 | 2 | 0.5253917 | 14.29664 | 115310.155 | 99.12 |
| ^3A2 | 3 | 0.5519703 | 15.01988 | 121143.476 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3565738273
2 ^1A1 -7.2412976269
3 ^1A1 -7.2325967244
1 ^3A1 -7.3819165485
2 ^3A1 -7.2575252091
3 ^3A1 -7.2392436784
1 ^1B1 -7.3027047132
2 ^1B1 -7.2193803399
3 ^1B1 -7.1642612585
1 ^3B1 -7.3377225002
2 ^3B1 -7.2275788478
3 ^3B1 -7.1736148070
1 ^1B2 -7.3027047132
2 ^1B2 -7.2193803399
3 ^1B2 -7.1642612585
1 ^3B2 -7.3377225002
2 ^3B2 -7.2275788478
3 ^3B2 -7.1736148070
1 ^1A2 -7.1715008362
2 ^1A2 -6.9197052928
3 ^1A2 -6.8916578742
1 ^3A2 -7.1704418299
2 ^3A2 -6.9191921253
3 ^3A2 -6.8926135574
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4445838522
Total CCSD energy: -7.4551667070
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0801869 | 2.18200 | 17598.984 | 89.22 |
| ^1A1 | 2 | 0.1955531 | 5.32127 | 42918.949 | 88.00 |
| ^1A1 | 3 | 0.2045000 | 5.56473 | 44882.569 | 88.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0637175 | 1.73384 | 13984.370 | 98.93 |
| ^3A1 | 2 | 0.1815420 | 4.94001 | 39843.866 | 97.28 |
| ^3A1 | 3 | 0.1988343 | 5.41056 | 43639.089 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1316740 | 3.58303 | 28899.102 | 86.87 |
| ^1B1 | 2 | 0.2182836 | 5.93980 | 47907.702 | 87.84 |
| ^1B1 | 3 | 0.2697937 | 7.34146 | 59212.879 | 87.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1050361 | 2.85818 | 23052.754 | 98.17 |
| ^3B1 | 2 | 0.2106496 | 5.73207 | 46232.233 | 96.84 |
| ^3B1 | 3 | 0.2619932 | 7.12920 | 57500.858 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1316740 | 3.58303 | 28899.102 | 86.87 |
| ^1B2 | 2 | 0.2182836 | 5.93980 | 47907.702 | 87.84 |
| ^1B2 | 3 | 0.2697937 | 7.34146 | 59212.879 | 87.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1050361 | 2.85818 | 23052.754 | 98.17 |
| ^3B2 | 2 | 0.2106496 | 5.73207 | 46232.233 | 96.84 |
| ^3B2 | 3 | 0.2619932 | 7.12920 | 57500.858 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2633372 | 7.16577 | 57795.840 | 86.69 |
| ^1A2 | 2 | 0.4038403 | 10.98905 | 88632.706 | 6.20 |
| ^1A2 | 3 | 0.5175897 | 14.08433 | 113597.809 | 67.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2642269 | 7.18998 | 57991.106 | 96.75 |
| ^3A2 | 2 | 0.3968967 | 10.80011 | 87108.748 | 0.00 |
| ^3A2 | 3 | 0.5160004 | 14.04109 | 113249.002 | 96.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3749798364
2 ^1A1 -7.2596135863
3 ^1A1 -7.2506666717
1 ^3A1 -7.3914492301
2 ^3A1 -7.2736246939
3 ^3A1 -7.2563323846
1 ^1B1 -7.3234927064
2 ^1B1 -7.2368831527
3 ^1B1 -7.1853729760
1 ^3B1 -7.3501306306
2 ^3B1 -7.2445171509
3 ^3B1 -7.1931735197
1 ^1B2 -7.3234927064
2 ^1B2 -7.2368831527
3 ^1B2 -7.1853729760
1 ^3B2 -7.3501306306
2 ^3B2 -7.2445171509
3 ^3B2 -7.1931735197
1 ^1A2 -7.1918294832
2 ^1A2 -7.0513263782
3 ^1A2 -6.9375770014
1 ^3A2 -7.1909397829
2 ^3A2 -7.0582700456
3 ^3A2 -6.9391662835
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4551667070
Total CC3 energy: -7.4551667113
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0801869 | 2.18200 | 17598.985 | 89.22 |
| ^1A1 | 2 | 0.1955531 | 5.32127 | 42918.950 | 88.00 |
| ^1A1 | 3 | 0.2045000 | 5.56473 | 44882.570 | 88.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0637175 | 1.73384 | 13984.370 | 98.93 |
| ^3A1 | 2 | 0.1815420 | 4.94001 | 39843.867 | 97.28 |
| ^3A1 | 3 | 0.1988343 | 5.41056 | 43639.091 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1316740 | 3.58303 | 28899.103 | 86.87 |
| ^1B1 | 2 | 0.2182836 | 5.93980 | 47907.703 | 87.84 |
| ^1B1 | 3 | 0.2697937 | 7.34146 | 59212.880 | 87.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1050361 | 2.85818 | 23052.755 | 98.17 |
| ^3B1 | 2 | 0.2106496 | 5.73207 | 46232.235 | 96.84 |
| ^3B1 | 3 | 0.2619932 | 7.12920 | 57500.859 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1316740 | 3.58303 | 28899.103 | 86.87 |
| ^1B2 | 2 | 0.2182836 | 5.93980 | 47907.703 | 87.84 |
| ^1B2 | 3 | 0.2697937 | 7.34146 | 59212.880 | 87.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1050361 | 2.85818 | 23052.755 | 98.17 |
| ^3B2 | 2 | 0.2106496 | 5.73207 | 46232.235 | 96.84 |
| ^3B2 | 3 | 0.2619932 | 7.12920 | 57500.859 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2633372 | 7.16577 | 57795.840 | 86.69 |
| ^1A2 | 2 | 0.4038403 | 10.98905 | 88632.707 | 6.20 |
| ^1A2 | 3 | 0.5175897 | 14.08433 | 113597.810 | 67.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2642269 | 7.18998 | 57991.108 | 96.75 |
| ^3A2 | 2 | 0.3968967 | 10.80011 | 87108.749 | 0.00 |
| ^3A2 | 3 | 0.5160004 | 14.04109 | 113249.003 | 96.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3749798355
2 ^1A1 -7.2596135860
3 ^1A1 -7.2506666716
1 ^3A1 -7.3914492305
2 ^3A1 -7.2736246934
3 ^3A1 -7.2563323828
1 ^1B1 -7.3234927071
2 ^1B1 -7.2368831535
3 ^1B1 -7.1853729767
1 ^3B1 -7.3501306298
2 ^3B1 -7.2445171491
3 ^3B1 -7.1931735182
1 ^1B2 -7.3234927071
2 ^1B2 -7.2368831535
3 ^1B2 -7.1853729767
1 ^3B2 -7.3501306298
2 ^3B2 -7.2445171491
3 ^3B2 -7.1931735182
1 ^1A2 -7.1918294839
2 ^1A2 -7.0513263782
3 ^1A2 -6.9375770019
1 ^3A2 -7.1909397813
2 ^3A2 -7.0582700456
3 ^3A2 -6.9391662821
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1347.831 422.847
Date and time (Linux) : Sat Jan 18 07:33:57 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 31 seconds
Total wall time used in DALTON: 7 minutes 4 seconds
Date and time (Linux) : Sat Jan 18 07:33:57 2020
Host name : cribbar001
Reference in New Issue Copy Permalink