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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 07:21:17 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
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
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.15072478 Isotope 1
1 : 0.00000000 0.00000000 1.04927522 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1507247786
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.355351 0.000000 1.000000 0.000000
IC 0.355351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1422194.98 MHz ( 47.439318 cm-1)
@ Nuclear repulsion energy : 2.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.59710089 1.51767897 5.06243213
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.94 seconds
Total CPU time used in HERMIT: 2.18 seconds
Total wall time used in HERMIT: 0.56 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.600267 -0.480772 -0.151549 -0.071412
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
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
-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 0.84 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.42476596086 1.74D+00 -7.42D+00 2 0 0 0
Virial theorem: -V/T = 1.804884
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.50719537625 2.82D-01 -8.24D-02 2 0 0 0
Virial theorem: -V/T = 1.859436
@ MULPOP Li -0.06; H 0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.51636252496 8.01D-02 -9.17D-03 2 0 0 0
Virial theorem: -V/T = 1.865012
@ MULPOP Li -0.03; H 0.03;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.51877789416 3.71D-02 -2.42D-03 2 0 0 0
Virial theorem: -V/T = 1.866447
@ MULPOP Li 0.05; H -0.05;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.51976808355 9.53D-03 -9.90D-04 2 0 0 0
Virial theorem: -V/T = 1.867032
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 6 -7.51985840531 2.08D-03 -9.03D-05 2 0 0 0
Virial theorem: -V/T = 1.867046
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 7 -7.51986273286 2.87D-04 -4.33D-06 2 0 0 0
Virial theorem: -V/T = 1.867081
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 8 -7.51986276594 4.23D-05 -3.31D-08 2 0 0 0
Virial theorem: -V/T = 1.867077
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 9 -7.51986276649 4.84D-06 -5.49D-10 2 0 0 0
Virial theorem: -V/T = 1.867077
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 10 -7.51986276650 9.52D-07 -9.59D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.519862766502 9.52D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.61175534 -0.29059419 -0.00160447 0.04913455 0.05409472
0.14728078 0.17155199 0.17610863 0.18230325 0.35533872
0.39467858 0.44840503 0.45924515 0.46244841 0.50757974
0.68832471 0.80239482 0.93400397 0.99521833 1.03836925
1.18229410 1.23899499
2 B1 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
3 B2 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
4 A2 0.17155199 0.45924515 0.50757974 0.99521833 1.23899499
1.25164664 1.31769853 1.95612559 3.18403015 6.28555636
8.86106496
E(LUMO) : -0.00160447 au (symmetry 1)
- E(HOMO) : -0.29059419 au (symmetry 1)
------------------------------------------
gap : 0.28898973 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.471 0.422
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.519862766502
@ Nuclear repulsion: 2.500000000000
@ Electronic energy: -10.019862766502
@ Final gradient norm: 0.000000952121
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9954 0.0458 -0.0089 0.0085 0.0270 -0.0801 -0.0000
2 Li :s 0.0148 0.5046 0.0239 -0.0389 -0.0359 -0.0219 -0.0000
3 Li :s 0.1477 -0.0070 13.5242 9.6009 44.9045 52.0928 -0.0000
4 Li :s 0.1795 0.4399 -20.7846 -33.0618 -67.1951 -91.4103 0.0000
5 Li :s -0.0058 0.0167 2.5999 3.8269 5.9506 5.5146 -0.0000
6 Li :pz 0.0413 0.2001 -0.0730 -0.0491 0.0561 -0.0084 0.0000
7 Li :pz 0.0156 0.0130 -0.3005 -2.5463 0.1165 -6.2915 0.0000
8 Li :pz -0.0001 0.0593 0.2388 -1.6795 2.0403 -0.5485 -0.0000
9 Li :pz -0.0001 0.0027 -0.5449 1.4233 -1.0546 0.5276 0.0000
10 Li :dxx -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 0.4100
11 Li :dyy -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 -0.4100
12 Li :dzz -0.0036 -0.0056 -0.0828 0.0982 -0.3183 -0.3540 0.0000
13 Li :dxx -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 -1.8354
14 Li :dyy -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 1.8354
15 Li :dzz -0.0451 0.0101 0.5725 0.1558 1.9280 2.9720 -0.0000
16 Li :dxx -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 0.9090
17 Li :dyy -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 -0.9090
18 Li :dzz -0.0282 -0.0316 2.5890 3.2506 8.1391 12.4787 -0.0000
19 Li :fxxz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 0.0138
20 Li :fyyz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 -0.0138
21 Li :fzzz -0.0006 0.0109 0.0392 0.0927 0.0990 0.3979 -0.0000
22 Li :fxxz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 -0.0421
23 Li :fyyz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 0.0421
24 Li :fzzz -0.0022 0.0112 0.1518 0.0097 0.4167 1.2542 -0.0000
25 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 0.1397
26 Li :g500 0.0014 -0.0009 -0.0159 0.0085 -0.0297 -0.1174 -0.0000
27 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 0.1398
28 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 -0.1397
29 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 -0.1398
30 Li :g500 0.0005 -0.0019 -0.0171 0.0173 -0.0762 -0.0524 0.0000
31 H :s 0.3561 0.8744 -0.1696 -0.1365 0.1860 0.1621 0.0000
32 H :s -0.1006 -0.0155 0.0947 0.0551 0.1881 0.5969 -0.0000
33 H :s -0.2297 -0.0814 0.7172 1.1306 1.6201 7.7036 -0.0000
34 H :s -0.0853 -0.0699 -3.9204 7.3725 -12.8618 -17.6909 0.0000
35 H :pz -0.0259 0.0044 0.0048 0.0491 -0.0036 0.1089 -0.0000
36 H :pz 0.0553 -0.0234 -0.0181 -0.1964 -0.0087 -0.4645 0.0000
37 H :pz 0.0241 0.0145 -0.1587 -0.3448 -0.3969 -1.1267 0.0000
41 H :dxx -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 -0.0004
42 H :dyy -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 0.0004
43 H :dzz -0.0127 -0.0042 0.0156 0.0223 0.0323 0.0810 -0.0000
44 H :fxxz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 -0.0002
45 H :fyyz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 0.0002
46 H :fzzz -0.0050 0.0019 0.0011 0.0171 -0.0014 0.0389 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0604 0.1224 0.2262 0.0713 -0.2179
2 Li :s 0.2118 0.2983 0.5898 0.2308 -0.2298
3 Li :s 76.4088 -13.4558-110.6545 47.4293 0.4887
4 Li :s -96.7579 -27.0453 160.6390 10.3696 29.1814
5 Li :s 5.5645 2.6510 -6.6342 -1.3004 -1.9165
6 Li :pz -0.1303 0.0251 0.0592 0.1950 -0.0014
7 Li :pz 2.2651 -3.3753 11.4007 5.8597 -4.7160
8 Li :pz 4.0394 -4.5339 -2.6288 5.5444 1.3170
9 Li :pz -1.0517 1.0457 0.1956 -0.8541 -0.0453
10 Li :dxx 0.0732 0.1528 -0.8014 -0.1012 -0.2781
11 Li :dyy 0.0732 0.1528 -0.8014 -0.1012 -0.2781
12 Li :dzz -0.7123 0.7784 1.8327 -2.9939 -0.8645
13 Li :dxx 0.8866 -1.2896 -5.8506 1.0365 4.8072
14 Li :dyy 0.8866 -1.2896 -5.8506 1.0365 4.8072
15 Li :dzz 3.8097 -2.4146 -10.7145 10.4859 2.6080
16 Li :dxx 11.8644 2.8736 -21.3867 -0.2803 -3.4568
17 Li :dyy 11.8644 2.8736 -21.3867 -0.2803 -3.4568
18 Li :dzz 12.4935 0.5700 -23.7743 1.3478 -1.0316
19 Li :fxxz 0.1639 -0.1800 -1.2121 0.1997 0.6126
20 Li :fyyz 0.1639 -0.1800 -1.2121 0.1997 0.6126
21 Li :fzzz 0.0854 0.0254 -0.8391 -0.1735 0.2505
22 Li :fxxz 0.4233 -0.7014 -3.1512 1.6885 1.6388
23 Li :fyyz 0.4233 -0.7014 -3.1512 1.6885 1.6388
24 Li :fzzz 0.6559 -0.9192 -3.4902 1.8293 1.9114
25 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
26 Li :g500 0.0207 0.1208 -0.0555 0.0378 -0.3861
27 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
28 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
29 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
30 Li :g500 -0.1851 0.1547 0.4207 -0.7925 -0.1000
31 H :s -0.1846 0.2136 0.1498 0.3137 -0.2731
32 H :s 0.2625 -0.1833 -1.1269 -0.4627 0.6759
33 H :s 1.8664 -2.6231 -20.3872 8.5065 9.0963
34 H :s -28.6203 37.9477 66.6764 -71.8088 -37.5290
35 H :pz -0.0375 0.0648 -0.1799 -0.0763 0.0524
36 H :pz 0.1355 -0.2576 0.8130 0.2938 -0.2110
37 H :pz -0.5145 -0.4077 2.4517 1.3729 0.1057
41 H :dxx 0.0478 -0.0307 -0.1292 -0.0982 0.0903
42 H :dyy 0.0478 -0.0307 -0.1292 -0.0982 0.0903
43 H :dzz 0.0462 0.0285 -0.1370 -0.2088 0.0143
44 H :fxxz -0.0155 0.0259 -0.0611 -0.0307 0.0138
45 H :fyyz -0.0155 0.0259 -0.0611 -0.0307 0.0138
46 H :fzzz -0.0155 0.0217 -0.0640 -0.0222 0.0210
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0169 -0.0907 -0.0294 0.0832 -0.0101 0.0000 -0.0124
2 Li :px -1.1784 -2.6371 -2.1835 -6.2955 0.9988 -0.0000 -5.6777
3 Li :px -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
4 Li :px 1.2962 1.3842 0.1474 1.0917 -0.0369 0.0000 0.0614
5 Li :dxz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
6 Li :dxz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
7 Li :dxz -0.2051 0.2274 -1.8254 -0.0631 1.6131 -0.0000 -0.9229
8 Li :fxxx 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
9 Li :fxyy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
10 Li :fxzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
11 Li :fxxx 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
12 Li :fxyy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
13 Li :fxzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
17 H :px 0.0123 0.0112 0.0154 0.0335 -0.3363 -0.0000 -0.3287
18 H :px -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
19 H :px 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
20 H :dxz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
21 H :dxz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 -0.0000 -0.0825
22 H :fxxx 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
23 H :fxyy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
24 H :fxzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
Orbital 8 9 10
1 Li :px 0.3678 -0.0656 -0.2067
2 Li :px 16.7179 8.9060 33.2884
3 Li :px 3.3150 0.5261 2.6664
4 Li :px -0.7880 -0.0900 -0.5506
5 Li :dxz 3.4232 4.8664 6.6167
6 Li :dxz -2.6584 -13.0116 -2.9306
7 Li :dxz 0.1391 1.5185 0.0289
8 Li :fxxx -0.8727 -0.4849 -1.9655
9 Li :fxyy -0.8727 -0.4849 -1.9655
10 Li :fxzz 0.4437 0.0987 1.0769
11 Li :fxxx -1.9406 -0.7901 -2.9980
12 Li :fxyy -1.9406 -0.7901 -2.9980
13 Li :fxzz -2.0010 -0.7569 -3.3559
14 Li :g500 0.3432 1.2759 0.3956
15 Li :g500 0.3432 1.2759 0.3956
16 Li :g500 0.5939 1.4282 1.0520
17 H :px -0.0873 -0.2623 0.1902
18 H :px 0.3076 1.0239 -0.9195
19 H :px -7.7936 -4.5195 -15.7285
20 H :dxz -0.0264 -0.0065 -0.0371
21 H :dxz 0.3021 0.1016 0.5970
22 H :fxxx -0.0375 -0.0974 0.0665
23 H :fxyy -0.0375 -0.0974 0.0665
24 H :fxzz -0.0448 -0.1013 0.0472
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0169 -0.0907 -0.0294 0.0832 -0.0101 -0.0000 -0.0124
2 Li :py -1.1784 -2.6371 -2.1835 -6.2955 0.9988 -0.0000 -5.6777
3 Li :py -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
4 Li :py 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614
5 Li :dyz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
6 Li :dyz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
7 Li :dyz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229
8 Li :fxxy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
9 Li :fyyy 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
10 Li :fyzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
11 Li :fxxy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
12 Li :fyyy 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
13 Li :fyzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
17 H :py 0.0123 0.0112 0.0154 0.0335 -0.3363 0.0000 -0.3287
18 H :py -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
19 H :py 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
20 H :dyz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
21 H :dyz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 -0.0000 -0.0825
22 H :fxxy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
23 H :fyyy 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
24 H :fyzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
Orbital 8 9 10
1 Li :py 0.3678 -0.0656 -0.2067
2 Li :py 16.7179 8.9060 33.2884
3 Li :py 3.3150 0.5261 2.6664
4 Li :py -0.7880 -0.0900 -0.5506
5 Li :dyz 3.4232 4.8664 6.6167
6 Li :dyz -2.6584 -13.0116 -2.9306
7 Li :dyz 0.1391 1.5185 0.0289
8 Li :fxxy -0.8727 -0.4849 -1.9655
9 Li :fyyy -0.8727 -0.4849 -1.9655
10 Li :fyzz 0.4437 0.0987 1.0769
11 Li :fxxy -1.9406 -0.7901 -2.9980
12 Li :fyyy -1.9406 -0.7901 -2.9980
13 Li :fyzz -2.0010 -0.7569 -3.3559
14 Li :g500 0.3432 1.2759 0.3956
15 Li :g500 0.3432 1.2759 0.3956
16 Li :g500 0.5939 1.4282 1.0520
17 H :py -0.0873 -0.2623 0.1902
18 H :py 0.3076 1.0239 -0.9195
19 H :py -7.7936 -4.5195 -15.7285
20 H :dyz -0.0264 -0.0065 -0.0371
21 H :dyz 0.3021 0.1016 0.5970
22 H :fxxy -0.0375 -0.0974 0.0665
23 H :fyyy -0.0375 -0.0974 0.0665
24 H :fyzz -0.0448 -0.1013 0.0472
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8200 1.5736 0.9934 3.0509 0.1264 0.0000 0.4389
2 Li :dxy 3.6708 -7.5562 -4.2735 -11.5426 0.3289 0.0000 -0.4716
3 Li :dxy -1.8181 1.5924 0.8628 1.4450 -0.0249 0.0000 0.0665
4 Li :fxyz -0.0276 -0.2573 0.4570 -0.2131 0.0596 0.0000 1.7700
5 Li :fxyz 0.0842 0.7223 -1.1378 0.1093 0.0535 -0.0000 -1.0797
6 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 0.2887 0.0213
7 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 -0.2887 0.0213
8 Li :g500 -0.2796 0.5452 0.3647 1.0626 0.6427 -0.0000 0.0935
9 H :dxy -0.0004 -0.0107 0.0140 -0.0050 0.0308 0.0000 0.0430
10 H :dxy 0.0008 0.0719 -0.1123 0.0648 -0.2241 0.0000 -0.2996
11 H :fxyz 0.0004 -0.0011 0.0040 -0.0086 -0.0114 -0.0000 0.0048
Orbital 8 9 10
1 Li :dxy -0.7728 -1.1103 0.0335
2 Li :dxy 10.1344 -1.7898 2.3553
3 Li :dxy -0.9766 0.1410 -0.2211
4 Li :fxyz 0.0321 -1.1962 0.0302
5 Li :fxyz -0.0075 0.5156 -0.0323
6 Li :g500 -1.1217 0.2717 -0.2601
7 Li :g500 -1.1217 0.2717 -0.2601
8 Li :g500 -1.1202 0.0021 -0.3332
9 H :dxy 0.0151 -0.1614 -0.1249
10 H :dxy -0.1273 1.9948 -0.1195
11 H :fxyz 0.0138 -0.0292 1.0549
Total CPU time used in SIRIUS : 1.57 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -7.5882698436242775
Iter. 1: Coupled cluster CC2 energy : -7.5882636239752399
Iter. 2: Coupled cluster CC2 energy : -7.5884539445439483
Iter. 3: Coupled cluster CC2 energy : -7.5884639805355310
Iter. 4: Coupled cluster CC2 energy : -7.5884565252486791
Iter. 5: Coupled cluster CC2 energy : -7.5884592288082002
Iter. 6: Coupled cluster CC2 energy : -7.5884598747877003
Iter. 7: Coupled cluster CC2 energy : -7.5884596508352127
Iter. 8: Coupled cluster CC2 energy : -7.5884596650706957
Iter. 9: Coupled cluster CC2 energy : -7.5884596693330542
CC2 energy converged to within 0.10D-07 is -7.588459669333
Final 2-norm of the CC vector function: 6.19751555D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5198627665
Total MP2 energy: -7.5882698436
Total CC2 energy: -7.5884596693
+--------------------------------------------+
! 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: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0997974526 2.7156268262
2 0.2125220675 5.7830196319
3 0.2208666836 6.0100881879
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.488662216721698
@@ 1 2 -7.375937601831756
@@ 1 3 -7.367592985686421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8938 %
Double Excitation Contribution : 3.1062 %
||T1||/||T2|| : 5.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.790142 |
| 1 1 | 3 2 | 47 | | -0.515562 |
| 1 1 | 6 2 | 50 | | 0.251618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.057226 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.042224 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.065443 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.057819 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.041439 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.042485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1388 %
Double Excitation Contribution : 4.8612 %
||T1||/||T2|| : 4.4239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.403322 |
| 1 1 | 2 2 | 46 | | 0.659344 |
| 1 1 | 3 2 | 47 | | 0.507343 |
| 1 1 | 6 2 | 50 | | -0.200350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.044598 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.094575 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055831 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.054262 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.070519 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.059306 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.051131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6078 %
Double Excitation Contribution : 4.3922 %
||T1||/||T2|| : 4.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.407319 |
| 1 1 | 2 2 | 46 | | 0.673970 |
| 1 1 | 3 2 | 47 | | -0.500957 |
| 1 1 | 6 2 | 50 | | 0.243294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.050254 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.046299 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.054756 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069329 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.063933 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.044123 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.057858 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.051418 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.046491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041915
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0774159415 2.1065949270
2 0.1955530184 5.3212683174
3 0.2155995173 5.8667613000
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.511043727874219
@@ 1 2 -7.392906650920618
@@ 1 3 -7.372860152061207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5545 %
Double Excitation Contribution (+/-): 0.0135 % / 0.4321 %
||T1||/||T2|| : 14.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.753972 |
| 1 1 | 3 2 | 47 | | -0.519146 |
| 1 1 | 6 2 | 50 | | 0.317381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.016666 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025848 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.013921 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.016026 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020282 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.013350
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 : 99.1833 %
Double Excitation Contribution (+/-): 0.0071 % / 0.8096 %
||T1||/||T2|| : 11.0202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.817084 |
| 1 1 | 4 2 | 48 | | -0.336533 |
| 1 1 | 7 2 | 51 | | -0.341209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.040786 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.020434 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.023160 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.028029 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.018661 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.020266 |
| 1 1 1 1 | 8 2 2 2 | 52 46 | (-) 1372 | 0.018374 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7630 %
Double Excitation Contribution (+/-): 0.0098 % / 1.2272 %
||T1||/||T2|| : 8.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.614471 |
| 1 1 | 3 2 | 47 | | 0.693503 |
| 1 1 | 6 2 | 50 | | -0.326941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025467 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050457 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033189 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.029010 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.023549 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.027080 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027273 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032915 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022244
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1515863807 4.1248752452
2 0.2348503590 6.3906033498
3 0.2891064445 7.8669865397
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.436873288669023
@@ 2 2 -7.353609310363010
@@ 2 3 -7.299353224800677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5935 %
Double Excitation Contribution : 4.4065 %
||T1||/||T2|| : 4.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.694902 |
| 2 1 | 2 2 | 26 | | -0.630587 |
| 2 1 | 4 2 | 28 | | 0.229906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065737 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.048093 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064844 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047424 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.054757 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1360 %
Double Excitation Contribution : 4.8640 %
||T1||/||T2|| : 4.4226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.673896 |
| 2 1 | 2 2 | 26 | | 0.628456 |
| 2 1 | 4 2 | 28 | | -0.310508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073236 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.069255 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076538 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055830 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.056607 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049490 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.049129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4164 %
Double Excitation Contribution : 4.5836 %
||T1||/||T2|| : 4.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.958864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.070545 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069801 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.085363 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.050001 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.071599 |
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048922 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071649 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.044244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204421627 3.2773979642
2 0.2269296106 6.1750688214
3 0.2803121268 7.6276809799
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.468017506635985
@@ 2 2 -7.361530058777715
@@ 2 3 -7.308147542575064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5378 %
Double Excitation Contribution (+/-): 0.0100 % / 0.4521 %
||T1||/||T2|| : 14.6755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.572914 |
| 2 1 | 2 2 | 26 | | 0.672680 |
| 2 1 | 3 2 | 27 | | 0.243208 |
| 2 1 | 4 2 | 28 | | -0.356204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016573 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015465 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019806 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.014066 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016912 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017330 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.0087 % / 1.2115 %
||T1||/||T2|| : 8.9977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.804598 |
| 2 1 | 2 2 | 26 | | 0.453582 |
| 2 1 | 4 2 | 28 | | -0.322784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039561 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033325 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026075 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041846 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.025334 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.030202 |
| 2 1 1 1 | 4 2 1 2 | 4 46 | (-) 2164 | -0.022436 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0635 %
Double Excitation Contribution (+/-): 0.0086 % / 0.9278 %
||T1||/||T2|| : 10.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.334786 |
| 2 1 | 3 2 | 27 | | 0.917003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019504 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.035718 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026580 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022610 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035388 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.020862 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.022265 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019354
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1515863807 4.1248752452
2 0.2348503590 6.3906033498
3 0.2891064445 7.8669865397
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.436873288669024
@@ 3 2 -7.353609310363010
@@ 3 3 -7.299353224800663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5935 %
Double Excitation Contribution : 4.4065 %
||T1||/||T2|| : 4.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.694902 |
| 3 1 | 2 2 | 26 | | -0.630587 |
| 3 1 | 4 2 | 28 | | 0.229906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065737 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.048093 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064844 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047424 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.054757 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1360 %
Double Excitation Contribution : 4.8640 %
||T1||/||T2|| : 4.4226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.673896 |
| 3 1 | 2 2 | 26 | | 0.628456 |
| 3 1 | 4 2 | 28 | | -0.310508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073236 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.069255 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076538 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055830 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.056607 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049490 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.049129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4164 %
Double Excitation Contribution : 4.5836 %
||T1||/||T2|| : 4.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.958864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.070545 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069801 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.085363 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.050001 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.071599 |
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048922 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071649 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.044244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204421627 3.2773979642
2 0.2269296106 6.1750688214
3 0.2803121268 7.6276809799
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.468017506635987
@@ 3 2 -7.361530058777715
@@ 3 3 -7.308147542575053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5378 %
Double Excitation Contribution (+/-): 0.0100 % / 0.4521 %
||T1||/||T2|| : 14.6755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.572914 |
| 3 1 | 2 2 | 26 | | 0.672680 |
| 3 1 | 3 2 | 27 | | 0.243208 |
| 3 1 | 4 2 | 28 | | -0.356204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016573 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015465 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019806 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.014066 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016912 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017330 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.0087 % / 1.2115 %
||T1||/||T2|| : 8.9977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.804598 |
| 3 1 | 2 2 | 26 | | 0.453582 |
| 3 1 | 4 2 | 28 | | -0.322784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039561 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033325 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026075 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041846 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.025334 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.030202 |
| 3 1 1 1 | 4 2 1 2 | 4 46 | (-) 2164 | -0.022436 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0635 %
Double Excitation Contribution (+/-): 0.0086 % / 0.9278 %
||T1||/||T2|| : 10.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.334786 |
| 3 1 | 3 2 | 27 | | 0.917003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019504 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.035718 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026580 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022610 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035388 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.020862 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.022265 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019354
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2827399084 7.6937442791
2 0.5358682371 14.5817164858
3 0.5626129378 15.3094768119
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.305719760927553
@@ 4 2 -7.052591432228159
@@ 4 3 -7.025846731536688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0519 %
Double Excitation Contribution : 4.9481 %
||T1||/||T2|| : 4.3829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.963150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.084914 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.067340 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.052280 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091941 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.052371 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.052602 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | 0.050893 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.067070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5478 %
Double Excitation Contribution : 5.4522 %
||T1||/||T2|| : 4.1643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.855629 |
| 4 1 | 3 2 | 14 | | -0.427488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.058979 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.066482 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.047889 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.067076 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.047035 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.052252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0787 %
Double Excitation Contribution : 4.9213 %
||T1||/||T2|| : 4.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.450166 |
| 4 1 | 3 2 | 14 | | -0.860466 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.054884 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.047554 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.064838 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.047887 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.057786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
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 0.2837922208 7.7223791561
2 0.5361108079 14.5883171716
3 0.5617090510 15.2848808014
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.304667448528023
@@ 4 2 -7.052348861480697
@@ 4 3 -7.026750618317804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.0084 % / 0.9525 %
||T1||/||T2|| : 10.1523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.981807 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.037088 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031247 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023263 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039964 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.024755 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.027327 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | -0.022510 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1238 %
Double Excitation Contribution (+/-): 0.0093 % / 0.8669 %
||T1||/||T2|| : 10.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.835583 |
| 4 1 | 3 2 | 14 | | 0.509059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028651 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.023055 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031653 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.024335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1606 %
Double Excitation Contribution (+/-): 0.0084 % / 0.8310 %
||T1||/||T2|| : 10.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.522097 |
| 4 1 | 3 2 | 14 | | -0.843355 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.019640 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.022104 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.026794 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.021596 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028197 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019248 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.026245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018324
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.5884596693330542
Iter. 1: Coupled cluster CCSD energy : -7.5978539023064684
Iter. 2: Coupled cluster CCSD energy : -7.6020173437530500
Iter. 3: Coupled cluster CCSD energy : -7.6020160173915619
Iter. 4: Coupled cluster CCSD energy : -7.6020074142156915
Iter. 5: Coupled cluster CCSD energy : -7.6020710736570498
Iter. 6: Coupled cluster CCSD energy : -7.6020813794705075
Iter. 7: Coupled cluster CCSD energy : -7.6020758116842613
Iter. 8: Coupled cluster CCSD energy : -7.6020776579735818
Iter. 9: Coupled cluster CCSD energy : -7.6020779345052123
Iter. 10: Coupled cluster CCSD energy : -7.6020778748431272
Iter. 11: Coupled cluster CCSD energy : -7.6020778188596676
Iter. 12: Coupled cluster CCSD energy : -7.6020778316793969
Iter. 13: Coupled cluster CCSD energy : -7.6020778587278244
Iter. 14: Coupled cluster CCSD energy : -7.6020778700741447
Iter. 15: Coupled cluster CCSD energy : -7.6020778640227133
CCSD energy converged to within 0.10D-07 is -7.602077864023
Final 2-norm of the CC vector function: 2.25375033D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.5884596693
Total CCSD energy: -7.6020778640
+--------------------------------------------+
! 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: 6609
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 0.0934169680 2.5420050069
2 0.2063791886 5.6158633940
3 0.2157107519 5.8697881482
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.508660896063153
@@ 1 2 -7.395698675419673
@@ 1 3 -7.386367112120679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2866 %
Double Excitation Contribution : 8.7134 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.767717 |
| 1 1 | 3 2 | 47 | | -0.500289 |
| 1 1 | 6 2 | 50 | | 0.243793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.089215 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.062304 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.120576 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.081839 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.094855 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7425 %
Double Excitation Contribution : 10.2575 %
||T1||/||T2|| : 2.9579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.302201 |
| 1 1 | 2 2 | 46 | | 0.742135 |
| 1 1 | 3 2 | 47 | | 0.402762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.128202 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.067473 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.099504 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.071749 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.088641 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.098461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.189465
Printed all double excitations greater than 0.064055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9163 %
Double Excitation Contribution : 9.0837 %
||T1||/||T2|| : 3.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.468117 |
| 1 1 | 2 2 | 46 | | 0.523664 |
| 1 1 | 3 2 | 47 | | -0.568734 |
| 1 1 | 6 2 | 50 | | 0.271213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.065603 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.065674 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.098214 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.061123 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075901 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.068082 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.063926 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.076450 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.063046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060279
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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 0.0774208989 2.1067298265
2 0.1914538825 5.2097251553
3 0.2110008164 5.7416242830
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.524656965098122
@@ 1 2 -7.410623981518155
@@ 1 3 -7.391077047648924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.0154 % / 1.0440 %
||T1||/||T2|| : 9.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.759897 |
| 1 1 | 3 2 | 47 | | -0.519533 |
| 1 1 | 6 2 | 50 | | 0.309234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023748 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035720 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.024481 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022082 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033871 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020841 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8760 %
Double Excitation Contribution (+/-): 0.0062 % / 2.1178 %
||T1||/||T2|| : 6.7883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.828060 |
| 1 1 | 4 2 | 48 | | -0.324621 |
| 1 1 | 7 2 | 51 | | -0.342147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.059290 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045964 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033090 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.042238 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.048413 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution (+/-): 0.0089 % / 2.5873 %
||T1||/||T2|| : 6.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.609420 |
| 1 1 | 3 2 | 47 | | 0.686486 |
| 1 1 | 6 2 | 50 | | -0.336995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.074050 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034820 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.054479 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.045572 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.039549 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032225
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1435009445 3.9048593353
2 0.2297774449 6.2525623350
3 0.2806357478 7.6364871568
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.458576919521425
@@ 2 2 -7.372300419156447
@@ 2 3 -7.321442116208301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3925 %
Double Excitation Contribution : 10.6075 %
||T1||/||T2|| : 2.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.664554 |
| 2 1 | 2 2 | 26 | | -0.614686 |
| 2 1 | 4 2 | 28 | | 0.223969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.092228 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.070630 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076968 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.075849 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.078675 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089548 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068662 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070635 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.072017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.189095
Printed all double excitations greater than 0.065138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0643 %
Double Excitation Contribution : 9.9357 %
||T1||/||T2|| : 3.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.665087 |
| 2 1 | 2 2 | 26 | | 0.602093 |
| 2 1 | 4 2 | 28 | | -0.300912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.087511 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.065097 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063572 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080278 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.071794 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.068198 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.090717 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.078197 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065973 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.068848 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.066053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189804
Printed all double excitations greater than 0.063042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3108 %
Double Excitation Contribution : 10.6892 %
||T1||/||T2|| : 2.8905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.118683 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.087025 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.091698 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108440 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.104813 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.094577 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.120956 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084270 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.189009
Printed all double excitations greater than 0.065389
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1181370429 3.2146724628
2 0.2223753736 6.0511417286
3 0.2731219445 7.4320261679
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.483940821159438
@@ 2 2 -7.379702490469082
@@ 2 3 -7.328955919523289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5380 %
||T1||/||T2|| : 7.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.581722 |
| 2 1 | 2 2 | 26 | | 0.668041 |
| 2 1 | 3 2 | 27 | | 0.238471 |
| 2 1 | 4 2 | 28 | | -0.342724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.031846 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029091 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.026031 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030763 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.031745 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029617 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.025036 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4421 %
Double Excitation Contribution (+/-): 0.0077 % / 2.5501 %
||T1||/||T2|| : 6.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.784134 |
| 2 1 | 2 2 | 26 | | 0.469664 |
| 2 1 | 4 2 | 28 | | -0.331888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.053873 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.035735 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.043155 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046743 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.047247 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038222 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.053895 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4557 %
Double Excitation Contribution (+/-): 0.0075 % / 2.5368 %
||T1||/||T2|| : 6.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.309293 |
| 2 1 | 3 2 | 27 | | 0.917260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.061272 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.037042 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.046959 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048314 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.047959 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.036603 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.055470 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1435009445 3.9048593353
2 0.2297774449 6.2525623350
3 0.2806357478 7.6364871568
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.458576919521425
@@ 3 2 -7.372300419156440
@@ 3 3 -7.321442116208279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3925 %
Double Excitation Contribution : 10.6075 %
||T1||/||T2|| : 2.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.664554 |
| 3 1 | 2 2 | 26 | | -0.614686 |
| 3 1 | 4 2 | 28 | | 0.223969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.092228 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.070630 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076968 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.075849 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.078675 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089548 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068662 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070635 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.072017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.189095
Printed all double excitations greater than 0.065138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0643 %
Double Excitation Contribution : 9.9357 %
||T1||/||T2|| : 3.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.665087 |
| 3 1 | 2 2 | 26 | | 0.602093 |
| 3 1 | 4 2 | 28 | | -0.300912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.087511 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.065097 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063572 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080278 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.071794 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.068198 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.090717 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.078197 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065973 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.068848 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.066053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189804
Printed all double excitations greater than 0.063042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3108 %
Double Excitation Contribution : 10.6892 %
||T1||/||T2|| : 2.8905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.118683 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.087025 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.091698 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108440 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.104813 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.094577 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.120956 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084270 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.189009
Printed all double excitations greater than 0.065389
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1181370429 3.2146724628
2 0.2223753736 6.0511417286
3 0.2731219445 7.4320261679
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.483940821159440
@@ 3 2 -7.379702490469084
@@ 3 3 -7.328955919523281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5380 %
||T1||/||T2|| : 7.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.581722 |
| 3 1 | 2 2 | 26 | | 0.668041 |
| 3 1 | 3 2 | 27 | | 0.238471 |
| 3 1 | 4 2 | 28 | | -0.342724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.031846 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029091 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.026031 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030763 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.031745 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029617 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.025036 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4421 %
Double Excitation Contribution (+/-): 0.0077 % / 2.5501 %
||T1||/||T2|| : 6.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.784134 |
| 3 1 | 2 2 | 26 | | 0.469664 |
| 3 1 | 4 2 | 28 | | -0.331888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.053873 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.035735 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.043155 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046743 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.047247 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038222 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.053895 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4557 %
Double Excitation Contribution (+/-): 0.0075 % / 2.5368 %
||T1||/||T2|| : 6.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.309293 |
| 3 1 | 3 2 | 27 | | 0.917260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.061272 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.037042 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.046959 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048314 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.047959 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.036603 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.055470 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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 0.2754152486 7.4944301472
2 0.4525595710 12.3147723648
3 0.5353508560 14.5676378307
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.326662615411997
@@ 4 2 -7.149518293008411
@@ 4 3 -7.066727007986972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2373 %
Double Excitation Contribution : 10.7627 %
||T1||/||T2|| : 2.8795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.931929 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.120227 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.081612 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.091464 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.106310 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.100129 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.081329 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113508 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.188931
Printed all double excitations greater than 0.065613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2788 %
Double Excitation Contribution : 89.7212 %
||T1||/||T2|| : 0.3385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | -0.099381 |
| 4 1 | 2 2 | 13 | | 0.180657 |
| 4 1 | 3 2 | 14 | | 0.232601 |
| 4 1 | 4 2 | 15 | | -0.064972 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.190791 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.281591 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.206103 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.281591 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.391349 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.189864 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.261621 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.189864 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.206103 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.261621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8619
Printed all single excitations greater than 0.064121
Printed all double excitations greater than 0.189443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3327 %
Double Excitation Contribution : 20.6673 %
||T1||/||T2|| : 1.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.826455 |
| 4 1 | 3 2 | 14 | | -0.298436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.130108 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.139350 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.091708 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.139351 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.091709 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120475 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.091422 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.097928 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.096607 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.095644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.178138
Printed all double excitations greater than 0.090923
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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 0.2757314137 7.5030334359
2 0.4482427530 12.1973057703
3 0.5286361989 14.3849227157
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.326346450360812
@@ 4 2 -7.153835111057090
@@ 4 3 -7.073441665116822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3685 %
Double Excitation Contribution (+/-): 0.0072 % / 2.6242 %
||T1||/||T2|| : 6.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.973277 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.062415 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.042134 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047753 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054425 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.052358 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.042336 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.059273 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0212 % / 99.9788 %
||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 2 2 | 25 25 | (-) 1177 | -0.205016 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.302793 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.221892 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.302794 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.422024 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.203595 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.283440 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.203596 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.221901 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.283451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8635
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 : 14.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4508 %
Double Excitation Contribution (+/-): 0.0089 % / 2.5402 %
||T1||/||T2|| : 6.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.837048 |
| 4 1 | 3 2 | 14 | | 0.491748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.050713 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.033767 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038268 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.044762 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.041348 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031932
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.6020778640227133
Iter. 1: Coupled cluster CC3 energy : -7.6024492973458981
Iter. 2: Coupled cluster CC3 energy : -7.6025278397303140
Iter. 3: Coupled cluster CC3 energy : -7.6025619359830081
Iter. 4: Coupled cluster CC3 energy : -7.6025647341736011
Iter. 5: Coupled cluster CC3 energy : -7.6025617222100985
Iter. 6: Coupled cluster CC3 energy : -7.6025618127237964
Iter. 7: Coupled cluster CC3 energy : -7.6025623533447826
Iter. 8: Coupled cluster CC3 energy : -7.6025624283210158
Iter. 9: Coupled cluster CC3 energy : -7.6025624456700784
Iter. 10: Coupled cluster CC3 energy : -7.6025624594686310
Iter. 11: Coupled cluster CC3 energy : -7.6025624746884546
Iter. 12: Coupled cluster CC3 energy : -7.6025624789981086
CC3 energy converged to within 0.10D-07 is -7.602562478998
Final 2-norm of the CC vector function: 1.30504909D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.6020778640
Total CC3 energy: -7.6025624790
+--------------------------------------------+
! 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: 6609
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= 0.215711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0924393400 2.5154023961
2 0.2053385513 5.5875462118
3 0.2147733273 5.8442795270
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.510123139024232
@@ 1 2 -7.397223927726718
@@ 1 3 -7.387789151706430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7411 %
Double Excitation Contribution : 9.2589 %
||T1||/||T2|| : 3.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765788 |
| 1 1 | 3 2 | 47 | | -0.498444 |
| 1 1 | 6 2 | 50 | | 0.242952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098763 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190516
Printed all double excitations greater than 0.060857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2707 %
Double Excitation Contribution : 10.7293 %
||T1||/||T2|| : 2.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.293596 |
| 1 1 | 2 2 | 46 | | 0.746564 |
| 1 1 | 3 2 | 47 | | 0.395554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069501 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.188966
Printed all double excitations greater than 0.065511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5333 %
Double Excitation Contribution : 9.4667 %
||T1||/||T2|| : 3.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.472721 |
| 1 1 | 2 2 | 46 | | 0.509635 |
| 1 1 | 3 2 | 47 | | -0.574137 |
| 1 1 | 6 2 | 50 | | 0.272675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.068595 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067317 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.100747 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.077146 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.067588 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.065906 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.080099 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.190298
Printed all double excitations greater than 0.061536
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= 0.214773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092439 2.515406
2 0.205339 5.587550
3 0.214773 5.844283
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 -7.387789025448254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7411 %
Double Excitation Contribution : 9.2589 %
||T1||/||T2|| : 3.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765788 |
| 1 1 | 3 2 | 47 | | -0.498444 |
| 1 1 | 6 2 | 50 | | 0.242952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098763 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190516
Printed all double excitations greater than 0.060857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2707 %
Double Excitation Contribution : 10.7293 %
||T1||/||T2|| : 2.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.293597 |
| 1 1 | 2 2 | 46 | | 0.746563 |
| 1 1 | 3 2 | 47 | | 0.395555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069500 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.188966
Printed all double excitations greater than 0.065511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5333 %
Double Excitation Contribution : 9.4667 %
||T1||/||T2|| : 3.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.472720 |
| 1 1 | 2 2 | 46 | | 0.509637 |
| 1 1 | 3 2 | 47 | | -0.574135 |
| 1 1 | 6 2 | 50 | | 0.272675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.068595 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067316 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.100747 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.077147 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.067588 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.065905 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.080099 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.190298
Printed all double excitations greater than 0.061536
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= 0.205339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092441 2.515447
2 0.205340 5.587589
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.397222353960731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7411 %
Double Excitation Contribution : 9.2589 %
||T1||/||T2|| : 3.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765787 |
| 1 1 | 3 2 | 47 | | -0.498445 |
| 1 1 | 6 2 | 50 | | 0.242952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098762 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190516
Printed all double excitations greater than 0.060857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2707 %
Double Excitation Contribution : 10.7293 %
||T1||/||T2|| : 2.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.293598 |
| 1 1 | 2 2 | 46 | | 0.746563 |
| 1 1 | 3 2 | 47 | | 0.395554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069500 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.188966
Printed all double excitations greater than 0.065511
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.092441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092462 2.516021
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.510100393539806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7493 %
Double Excitation Contribution : 9.2507 %
||T1||/||T2|| : 3.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765825 |
| 1 1 | 3 2 | 47 | | -0.498466 |
| 1 1 | 6 2 | 50 | | 0.242955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092864 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064439 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125677 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083955 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098713 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078409 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190525
Printed all double excitations greater than 0.060830
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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= 0.211001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0773118921 2.1037636003
2 0.1907380090 5.1902452465
3 0.2101442465 5.7183158310
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.525250586883903
@@ 1 2 -7.411824469992373
@@ 1 3 -7.392418232498761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
||T1||/||T2|| : 9.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.760488 |
| 1 1 | 3 2 | 47 | | -0.519324 |
| 1 1 | 6 2 | 50 | | 0.308414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7596 %
Double Excitation Contribution (+/-): 0.0065 % / 2.2339 %
||T1||/||T2|| : 6.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.829202 |
| 1 1 | 4 2 | 48 | | -0.323052 |
| 1 1 | 7 2 | 51 | | -0.341672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2693 %
Double Excitation Contribution (+/-): 0.0093 % / 2.7213 %
||T1||/||T2|| : 5.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.608105 |
| 1 1 | 3 2 | 47 | | 0.686812 |
| 1 1 | 6 2 | 50 | | -0.336996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.077021 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035306 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.056504 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.046494 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.040532 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033049
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= 0.210144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077312 2.103763
2 0.190738 5.190246
3 0.210144 5.718317
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 -7.392418204115986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
||T1||/||T2|| : 9.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.760488 |
| 1 1 | 3 2 | 47 | | -0.519324 |
| 1 1 | 6 2 | 50 | | 0.308414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7596 %
Double Excitation Contribution (+/-): 0.0065 % / 2.2339 %
||T1||/||T2|| : 6.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.829202 |
| 1 1 | 4 2 | 48 | | -0.323052 |
| 1 1 | 7 2 | 51 | | -0.341672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2693 %
Double Excitation Contribution (+/-): 0.0093 % / 2.7213 %
||T1||/||T2|| : 5.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.608105 |
| 1 1 | 3 2 | 47 | | 0.686812 |
| 1 1 | 6 2 | 50 | | -0.336996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.077021 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035306 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.056504 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.046494 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.040532 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033049
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= 0.190738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077311 2.103752
2 0.190739 5.190268
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.411823623217093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
||T1||/||T2|| : 9.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.760488 |
| 1 1 | 3 2 | 47 | | -0.519324 |
| 1 1 | 6 2 | 50 | | 0.308414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7596 %
Double Excitation Contribution (+/-): 0.0065 % / 2.2339 %
||T1||/||T2|| : 6.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.829202 |
| 1 1 | 4 2 | 48 | | -0.323052 |
| 1 1 | 7 2 | 51 | | -0.341672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029936
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.077311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077309 2.103692
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.525253223045296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
||T1||/||T2|| : 9.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.760488 |
| 1 1 | 3 2 | 47 | | -0.519324 |
| 1 1 | 6 2 | 50 | | 0.308414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.280636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1424212380 3.8754790268
2 0.2288299180 6.2267788164
3 0.2796287047 7.6090841193
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.460141241000737
@@ 2 2 -7.373732561035061
@@ 2 3 -7.322933774312434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8370 %
Double Excitation Contribution : 11.1630 %
||T1||/||T2|| : 2.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.662237 |
| 2 1 | 2 2 | 26 | | -0.612811 |
| 2 1 | 4 2 | 28 | | 0.223232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5767 %
Double Excitation Contribution : 10.4233 %
||T1||/||T2|| : 2.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.663707 |
| 2 1 | 2 2 | 26 | | 0.600109 |
| 2 1 | 4 2 | 28 | | -0.299852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189290
Printed all double excitations greater than 0.064570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8302 %
Double Excitation Contribution : 11.1698 %
||T1||/||T2|| : 2.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.920063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.188500
Printed all double excitations greater than 0.066842
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= 0.279629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142421 3.875484
2 0.228830 6.226783
3 0.279629 7.609089
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 -7.322933611840914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8370 %
Double Excitation Contribution : 11.1630 %
||T1||/||T2|| : 2.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.662237 |
| 2 1 | 2 2 | 26 | | -0.612811 |
| 2 1 | 4 2 | 28 | | 0.223232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5767 %
Double Excitation Contribution : 10.4233 %
||T1||/||T2|| : 2.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.663706 |
| 2 1 | 2 2 | 26 | | 0.600109 |
| 2 1 | 4 2 | 28 | | -0.299852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189290
Printed all double excitations greater than 0.064570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8302 %
Double Excitation Contribution : 11.1698 %
||T1||/||T2|| : 2.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.920063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.188500
Printed all double excitations greater than 0.066842
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= 0.228830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142431 3.875743
2 0.228838 6.227004
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.373724291767552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8370 %
Double Excitation Contribution : 11.1630 %
||T1||/||T2|| : 2.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.662241 |
| 2 1 | 2 2 | 26 | | -0.612808 |
| 2 1 | 4 2 | 28 | | 0.223230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073390 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078275 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079980 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093299 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5767 %
Double Excitation Contribution : 10.4233 %
||T1||/||T2|| : 2.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.663703 |
| 2 1 | 2 2 | 26 | | 0.600113 |
| 2 1 | 4 2 | 28 | | -0.299854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090382 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065943 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081565 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074038 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069421 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071190 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189290
Printed all double excitations greater than 0.064570
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142447 3.876177
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.460115594766575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8461 %
Double Excitation Contribution : 11.1539 %
||T1||/||T2|| : 2.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.662281 |
| 2 1 | 2 2 | 26 | | -0.612837 |
| 2 1 | 4 2 | 28 | | 0.223234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095672 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073342 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078245 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078227 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079962 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093236 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071476 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072033 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188516
Printed all double excitations greater than 0.066795
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.273122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1176795356 3.2022230573
2 0.2215099742 6.0275930145
3 0.2722737333 7.4089451675
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.484882943382071
@@ 2 2 -7.381052504788928
@@ 2 3 -7.330288745684310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.582572 |
| 2 1 | 2 2 | 26 | | 0.667373 |
| 2 1 | 3 2 | 27 | | 0.238251 |
| 2 1 | 4 2 | 28 | | -0.341589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3136 %
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
||T1||/||T2|| : 6.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.782122 |
| 2 1 | 2 2 | 26 | | 0.471630 |
| 2 1 | 4 2 | 28 | | -0.332061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3198 %
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
||T1||/||T2|| : 6.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.307900 |
| 2 1 | 3 2 | 27 | | 0.917008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
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= 0.272274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117680 3.202224
2 0.221510 6.027594
3 0.272274 7.408946
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 -7.330288713447344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.582572 |
| 2 1 | 2 2 | 26 | | 0.667373 |
| 2 1 | 3 2 | 27 | | 0.238251 |
| 2 1 | 4 2 | 28 | | -0.341589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3136 %
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
||T1||/||T2|| : 6.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.782122 |
| 2 1 | 2 2 | 26 | | 0.471630 |
| 2 1 | 4 2 | 28 | | -0.332061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3198 %
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
||T1||/||T2|| : 6.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.307900 |
| 2 1 | 3 2 | 27 | | 0.917008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
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= 0.221510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117681 3.202260
2 0.221512 6.027651
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.381050369961967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.582570 |
| 2 1 | 2 2 | 26 | | 0.667374 |
| 2 1 | 3 2 | 27 | | 0.238251 |
| 2 1 | 4 2 | 28 | | -0.341590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3136 %
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
||T1||/||T2|| : 6.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.782124 |
| 2 1 | 2 2 | 26 | | 0.471627 |
| 2 1 | 4 2 | 28 | | -0.332060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055919 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048802 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032780
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117684 3.202335
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.484878812364472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.582570 |
| 2 1 | 2 2 | 26 | | 0.667374 |
| 2 1 | 3 2 | 27 | | 0.238251 |
| 2 1 | 4 2 | 28 | | -0.341590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.280636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1424212380 3.8754790268
2 0.2288299180 6.2267788164
3 0.2796287047 7.6090841193
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.460141241000738
@@ 3 2 -7.373732561035061
@@ 3 3 -7.322933774312412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8370 %
Double Excitation Contribution : 11.1630 %
||T1||/||T2|| : 2.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.662237 |
| 3 1 | 2 2 | 26 | | -0.612811 |
| 3 1 | 4 2 | 28 | | 0.223232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5767 %
Double Excitation Contribution : 10.4233 %
||T1||/||T2|| : 2.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.663707 |
| 3 1 | 2 2 | 26 | | 0.600109 |
| 3 1 | 4 2 | 28 | | -0.299852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189290
Printed all double excitations greater than 0.064570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8302 %
Double Excitation Contribution : 11.1698 %
||T1||/||T2|| : 2.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.920063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.188500
Printed all double excitations greater than 0.066842
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= 0.279629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142421 3.875484
2 0.228830 6.226783
3 0.279629 7.609089
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 -7.322933611840894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8370 %
Double Excitation Contribution : 11.1630 %
||T1||/||T2|| : 2.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.662237 |
| 3 1 | 2 2 | 26 | | -0.612811 |
| 3 1 | 4 2 | 28 | | 0.223232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5767 %
Double Excitation Contribution : 10.4233 %
||T1||/||T2|| : 2.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.663706 |
| 3 1 | 2 2 | 26 | | 0.600109 |
| 3 1 | 4 2 | 28 | | -0.299852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189290
Printed all double excitations greater than 0.064570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8302 %
Double Excitation Contribution : 11.1698 %
||T1||/||T2|| : 2.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.920063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.188500
Printed all double excitations greater than 0.066842
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= 0.228830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142431 3.875743
2 0.228838 6.227004
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.373724291767552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8370 %
Double Excitation Contribution : 11.1630 %
||T1||/||T2|| : 2.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.662241 |
| 3 1 | 2 2 | 26 | | -0.612808 |
| 3 1 | 4 2 | 28 | | 0.223230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073390 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078275 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079980 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093299 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5767 %
Double Excitation Contribution : 10.4233 %
||T1||/||T2|| : 2.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.663703 |
| 3 1 | 2 2 | 26 | | 0.600113 |
| 3 1 | 4 2 | 28 | | -0.299854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090382 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065943 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081565 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074038 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069421 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071190 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189290
Printed all double excitations greater than 0.064570
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142447 3.876177
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.460115594766573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8461 %
Double Excitation Contribution : 11.1539 %
||T1||/||T2|| : 2.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.662281 |
| 3 1 | 2 2 | 26 | | -0.612837 |
| 3 1 | 4 2 | 28 | | 0.223234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095672 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073342 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078245 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078227 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079962 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093236 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071476 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072033 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188516
Printed all double excitations greater than 0.066795
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.273122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1176795356 3.2022230573
2 0.2215099742 6.0275930145
3 0.2722737333 7.4089451675
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.484882943382069
@@ 3 2 -7.381052504788928
@@ 3 3 -7.330288745684296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.582572 |
| 3 1 | 2 2 | 26 | | 0.667373 |
| 3 1 | 3 2 | 27 | | 0.238251 |
| 3 1 | 4 2 | 28 | | -0.341589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3136 %
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
||T1||/||T2|| : 6.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.782122 |
| 3 1 | 2 2 | 26 | | 0.471630 |
| 3 1 | 4 2 | 28 | | -0.332061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3198 %
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
||T1||/||T2|| : 6.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.307900 |
| 3 1 | 3 2 | 27 | | 0.917008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
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= 0.272274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117680 3.202224
2 0.221510 6.027594
3 0.272274 7.408946
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 -7.330288713447331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.582572 |
| 3 1 | 2 2 | 26 | | 0.667373 |
| 3 1 | 3 2 | 27 | | 0.238251 |
| 3 1 | 4 2 | 28 | | -0.341589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3136 %
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
||T1||/||T2|| : 6.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.782122 |
| 3 1 | 2 2 | 26 | | 0.471630 |
| 3 1 | 4 2 | 28 | | -0.332061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3198 %
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
||T1||/||T2|| : 6.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.307900 |
| 3 1 | 3 2 | 27 | | 0.917008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
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= 0.221510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117681 3.202260
2 0.221512 6.027651
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.381050369961967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.582570 |
| 3 1 | 2 2 | 26 | | 0.667374 |
| 3 1 | 3 2 | 27 | | 0.238251 |
| 3 1 | 4 2 | 28 | | -0.341590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3136 %
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
||T1||/||T2|| : 6.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.782124 |
| 3 1 | 2 2 | 26 | | 0.471627 |
| 3 1 | 4 2 | 28 | | -0.332060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055919 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048802 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032780
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117684 3.202335
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.484878812364472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3558 %
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
||T1||/||T2|| : 7.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.582570 |
| 3 1 | 2 2 | 26 | | 0.667374 |
| 3 1 | 3 2 | 27 | | 0.238251 |
| 3 1 | 4 2 | 28 | | -0.341590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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= 0.535351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743804538 7.4662719485
2 0.4401095250 11.9759893787
3 0.5328851906 14.5005436603
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.328182025180489
@@ 4 2 -7.162452954018779
@@ 4 3 -7.069677288432626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7134 %
Double Excitation Contribution : 11.2866 %
||T1||/||T2|| : 2.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.929088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124428 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083457 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094767 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107946 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103073 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082888 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115308 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.188376
Printed all double excitations greater than 0.067191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9822 %
Double Excitation Contribution : 92.0178 %
||T1||/||T2|| : 0.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | -0.095517 |
| 4 1 | 2 2 | 13 | | 0.154910 |
| 4 1 | 3 2 | 14 | | 0.203207 |
| 4 1 | 4 2 | 15 | | -0.060516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.195059 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287436 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210574 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287436 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.398054 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265669 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210574 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8183
Printed all single excitations greater than 0.056505
Printed all double excitations greater than 0.191852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3393 %
Double Excitation Contribution : 21.6607 %
||T1||/||T2|| : 1.9017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.799072 |
| 4 1 | 3 2 | 14 | | -0.347954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.143036 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144942 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.096960 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144942 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.096960 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120776 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096395 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.094991 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.093730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.177019
Printed all double excitations greater than 0.093082
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= 0.532885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274381 7.466284
2 0.440116 11.976157
3 0.532886 14.500577
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.069676072293457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7134 %
Double Excitation Contribution : 11.2866 %
||T1||/||T2|| : 2.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.929088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124428 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083457 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094767 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107946 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103073 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082888 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115308 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.188376
Printed all double excitations greater than 0.067191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9829 %
Double Excitation Contribution : 92.0171 %
||T1||/||T2|| : 0.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | -0.095518 |
| 4 1 | 2 2 | 13 | | 0.154925 |
| 4 1 | 3 2 | 14 | | 0.203214 |
| 4 1 | 4 2 | 15 | | -0.060518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.195057 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287434 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210572 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287434 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.398053 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265669 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210572 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8183
Printed all single excitations greater than 0.056508
Printed all double excitations greater than 0.191851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3385 %
Double Excitation Contribution : 21.6615 %
||T1||/||T2|| : 1.9017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.799069 |
| 4 1 | 3 2 | 14 | | -0.347951 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.143039 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144947 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.096963 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144947 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.096963 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120777 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096395 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.094991 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.093730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.177018
Printed all double excitations greater than 0.093084
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= 0.440116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274397 7.466735
2 0.440342 11.982316
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= 0.440342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274397 7.466734
2 0.440341 11.982301
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.162220994877024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7143 %
Double Excitation Contribution : 11.2857 %
||T1||/||T2|| : 2.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.929096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124437 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083460 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094775 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107950 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103081 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082890 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115312 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.188377
Printed all double excitations greater than 0.067188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0139 %
Double Excitation Contribution : 91.9861 %
||T1||/||T2|| : 0.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | -0.095554 |
| 4 1 | 2 2 | 13 | | 0.155277 |
| 4 1 | 3 2 | 14 | | 0.203658 |
| 4 1 | 4 2 | 15 | | -0.060591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.194962 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287317 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210503 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287317 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.397934 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265614 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210503 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8183
Printed all single excitations greater than 0.056618
Printed all double excitations greater than 0.191819
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274426 7.467513
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.328136424799728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7300 %
Double Excitation Contribution : 11.2700 %
||T1||/||T2|| : 2.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.929179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124284 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083385 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094668 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107869 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.102998 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082846 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115266 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.188393
Printed all double excitations greater than 0.067142
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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= 0.528636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2748303768 7.4785149750
2 0.4343398009 11.8189871995
3 0.5277955074 14.3620463369
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.327732102222033
@@ 4 2 -7.168222678115489
@@ 4 3 -7.074766971570920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2293 %
Double Excitation Contribution (+/-): 0.0077 % / 2.7631 %
||T1||/||T2|| : 5.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.972622 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0201 % / 99.9799 %
||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 2 2 | 25 25 | (-) 1177 | -0.204841 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303221 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223029 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303220 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423653 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200757 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285761 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200756 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223029 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8653
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 : 14.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2729 %
Double Excitation Contribution (+/-): 0.0094 % / 2.7177 %
||T1||/||T2|| : 5.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.837739 |
| 4 1 | 3 2 | 14 | | 0.489243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052791 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.034660 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.039907 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.045663 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.042765 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033028
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= 0.527796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274830 7.478516
2 0.434342 11.819050
3 0.527796 14.362047
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.074766940627311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2293 %
Double Excitation Contribution (+/-): 0.0077 % / 2.7631 %
||T1||/||T2|| : 5.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.972622 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0201 % / 99.9799 %
||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 2 2 | 25 25 | (-) 1177 | -0.204841 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303221 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223029 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303220 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423653 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200757 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285761 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200756 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223029 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8653
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 : 14.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2729 %
Double Excitation Contribution (+/-): 0.0094 % / 2.7177 %
||T1||/||T2|| : 5.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.837739 |
| 4 1 | 3 2 | 14 | | 0.489243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052791 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.034660 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.039907 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.045663 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.042765 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033028
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= 0.434342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274834 7.478614
2 0.434593 11.825872
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= 0.434593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274834 7.478614
2 0.434592 11.825854
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.167970332787101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2293 %
Double Excitation Contribution (+/-): 0.0077 % / 2.7631 %
||T1||/||T2|| : 5.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.972622 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0201 % / 99.9799 %
||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 2 2 | 25 25 | (-) 1177 | -0.204822 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303202 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223013 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303202 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423649 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200774 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285756 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200774 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223013 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8653
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= 0.274834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274863 7.479389
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.327699966524142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2332 %
Double Excitation Contribution (+/-): 0.0076 % / 2.7592 %
||T1||/||T2|| : 5.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.972642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.064922 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043240 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049734 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055522 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054151 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043232 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060409 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197214
Printed all double excitations greater than 0.033267
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.5198627665
Total MP2 energy: -7.5882698436
Total CC2 energy: -7.5884596693
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0997975 | 2.71563 | 21903.009 | 96.89 |
| ^1A1 | 2 | 0.2125221 | 5.78302 | 46643.202 | 95.14 |
| ^1A1 | 3 | 0.2208667 | 6.01009 | 48474.634 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0774159 | 2.10659 | 16990.835 | 99.55 |
| ^3A1 | 2 | 0.1955530 | 5.32127 | 42918.926 | 99.18 |
| ^3A1 | 3 | 0.2155995 | 5.86676 | 47318.624 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1515864 | 4.12488 | 33269.365 | 95.59 |
| ^1B1 | 2 | 0.2348504 | 6.39060 | 51543.695 | 95.14 |
| ^1B1 | 3 | 0.2891064 | 7.86699 | 63451.530 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1204422 | 3.27740 | 26433.999 | 99.54 |
| ^3B1 | 2 | 0.2269296 | 6.17507 | 49805.292 | 98.78 |
| ^3B1 | 3 | 0.2803121 | 7.62768 | 61521.400 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1515864 | 4.12488 | 33269.365 | 95.59 |
| ^1B2 | 2 | 0.2348504 | 6.39060 | 51543.695 | 95.14 |
| ^1B2 | 3 | 0.2891064 | 7.86699 | 63451.530 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1204422 | 3.27740 | 26433.999 | 99.54 |
| ^3B2 | 2 | 0.2269296 | 6.17507 | 49805.292 | 98.78 |
| ^3B2 | 3 | 0.2803121 | 7.62768 | 61521.400 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2827399 | 7.69374 | 62054.237 | 95.05 |
| ^1A2 | 2 | 0.5358682 | 14.58172 | 117609.483 | 94.55 |
| ^1A2 | 3 | 0.5626129 | 15.30948 | 123479.266 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2837922 | 7.72238 | 62285.192 | 99.04 |
| ^3A2 | 2 | 0.5361108 | 14.58832 | 117662.721 | 99.12 |
| ^3A2 | 3 | 0.5617091 | 15.28488 | 123280.886 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4886622167
2 ^1A1 -7.3759376018
3 ^1A1 -7.3675929857
1 ^3A1 -7.5110437279
2 ^3A1 -7.3929066509
3 ^3A1 -7.3728601521
1 ^1B1 -7.4368732887
2 ^1B1 -7.3536093104
3 ^1B1 -7.2993532248
1 ^3B1 -7.4680175066
2 ^3B1 -7.3615300588
3 ^3B1 -7.3081475426
1 ^1B2 -7.4368732887
2 ^1B2 -7.3536093104
3 ^1B2 -7.2993532248
1 ^3B2 -7.4680175066
2 ^3B2 -7.3615300588
3 ^3B2 -7.3081475426
1 ^1A2 -7.3057197609
2 ^1A2 -7.0525914322
3 ^1A2 -7.0258467315
1 ^3A2 -7.3046674485
2 ^3A2 -7.0523488615
3 ^3A2 -7.0267506183
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.5884596693
Total CCSD energy: -7.6020778640
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0934170 | 2.54201 | 20502.654 | 91.29 |
| ^1A1 | 2 | 0.2063792 | 5.61586 | 45294.996 | 89.74 |
| ^1A1 | 3 | 0.2157108 | 5.86979 | 47343.037 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0774209 | 2.10673 | 16991.923 | 98.94 |
| ^3A1 | 2 | 0.1914539 | 5.20973 | 42019.270 | 97.88 |
| ^3A1 | 3 | 0.2110008 | 5.74162 | 46309.326 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1435009 | 3.90486 | 31494.817 | 89.39 |
| ^1B1 | 2 | 0.2297774 | 6.25256 | 50430.320 | 90.06 |
| ^1B1 | 3 | 0.2806357 | 7.63649 | 61592.427 | 89.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1181370 | 3.21467 | 25928.084 | 98.45 |
| ^3B1 | 2 | 0.2223754 | 6.05114 | 48805.753 | 97.44 |
| ^3B1 | 3 | 0.2731219 | 7.43203 | 59943.338 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1435009 | 3.90486 | 31494.817 | 89.39 |
| ^1B2 | 2 | 0.2297774 | 6.25256 | 50430.320 | 90.06 |
| ^1B2 | 3 | 0.2806357 | 7.63649 | 61592.427 | 89.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1181370 | 3.21467 | 25928.084 | 98.45 |
| ^3B2 | 2 | 0.2223754 | 6.05114 | 48805.753 | 97.44 |
| ^3B2 | 3 | 0.2731219 | 7.43203 | 59943.338 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2754152 | 7.49443 | 60446.660 | 89.24 |
| ^1A2 | 2 | 0.4525596 | 12.31477 | 99325.344 | 10.28 |
| ^1A2 | 3 | 0.5353509 | 14.56764 | 117495.931 | 79.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2757314 | 7.50303 | 60516.050 | 97.37 |
| ^3A2 | 2 | 0.4482428 | 12.19731 | 98377.912 | 0.00 |
| ^3A2 | 3 | 0.5286362 | 14.38492 | 116022.234 | 97.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5086608961
2 ^1A1 -7.3956986754
3 ^1A1 -7.3863671121
1 ^3A1 -7.5246569651
2 ^3A1 -7.4106239815
3 ^3A1 -7.3910770476
1 ^1B1 -7.4585769195
2 ^1B1 -7.3723004192
3 ^1B1 -7.3214421162
1 ^3B1 -7.4839408212
2 ^3B1 -7.3797024905
3 ^3B1 -7.3289559195
1 ^1B2 -7.4585769195
2 ^1B2 -7.3723004192
3 ^1B2 -7.3214421162
1 ^3B2 -7.4839408212
2 ^3B2 -7.3797024905
3 ^3B2 -7.3289559195
1 ^1A2 -7.3266626154
2 ^1A2 -7.1495182930
3 ^1A2 -7.0667270080
1 ^3A2 -7.3263464504
2 ^3A2 -7.1538351111
3 ^3A2 -7.0734416651
Total SCF energy: -7.5198627665
Total RSTAR energy: -7.6020778640
Total CC3 energy: -7.6025624790
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0924621 | 2.51602 | 20293.082 | 90.75 |
| ^1A1 | 2 | 0.2053401 | 5.58759 | 45066.948 | 89.27 |
| ^1A1 | 3 | 0.2147735 | 5.84428 | 47137.324 | 90.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0773093 | 2.10369 | 16967.420 | 98.89 |
| ^3A1 | 2 | 0.1907389 | 5.19027 | 41862.340 | 97.76 |
| ^3A1 | 3 | 0.2101443 | 5.71832 | 46121.337 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1424469 | 3.87618 | 31263.477 | 88.85 |
| ^1B1 | 2 | 0.2288382 | 6.22700 | 50224.176 | 89.58 |
| ^1B1 | 3 | 0.2796289 | 7.60909 | 61371.442 | 88.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1176837 | 3.20234 | 25828.579 | 98.36 |
| ^3B1 | 2 | 0.2215121 | 6.02765 | 48616.288 | 97.31 |
| ^3B1 | 3 | 0.2722738 | 7.40895 | 59757.184 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1424469 | 3.87618 | 31263.477 | 88.85 |
| ^1B2 | 2 | 0.2288382 | 6.22700 | 50224.176 | 89.58 |
| ^1B2 | 3 | 0.2796289 | 7.60909 | 61371.442 | 88.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1176837 | 3.20234 | 25828.579 | 98.36 |
| ^3B2 | 2 | 0.2215121 | 6.02765 | 48616.288 | 97.31 |
| ^3B2 | 3 | 0.2722738 | 7.40895 | 59757.184 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2744261 | 7.46751 | 60229.557 | 88.73 |
| ^1A2 | 2 | 0.4403415 | 11.98230 | 96643.784 | 8.01 |
| ^1A2 | 3 | 0.5328864 | 14.50058 | 116955.047 | 78.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2748625 | 7.47939 | 60325.348 | 97.23 |
| ^3A2 | 2 | 0.4345921 | 11.82585 | 95381.950 | 0.00 |
| ^3A2 | 3 | 0.5277955 | 14.36205 | 115837.730 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5101003935
2 ^1A1 -7.3972223540
3 ^1A1 -7.3877890254
1 ^3A1 -7.5252532230
2 ^3A1 -7.4118236232
3 ^3A1 -7.3924182041
1 ^1B1 -7.4601155948
2 ^1B1 -7.3737242918
3 ^1B1 -7.3229336118
1 ^3B1 -7.4848788124
2 ^3B1 -7.3810503700
3 ^3B1 -7.3302887134
1 ^1B2 -7.4601155948
2 ^1B2 -7.3737242918
3 ^1B2 -7.3229336118
1 ^3B2 -7.4848788124
2 ^3B2 -7.3810503700
3 ^3B2 -7.3302887134
1 ^1A2 -7.3281364248
2 ^1A2 -7.1622209949
3 ^1A2 -7.0696760723
1 ^3A2 -7.3276999665
2 ^3A2 -7.1679703328
3 ^3A2 -7.0747669406
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3584.760 910.051
Date and time (Linux) : Sat Jan 18 07:36:28 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 59 minutes 49 seconds
Total wall time used in DALTON: 15 minutes 11 seconds
Date and time (Linux) : Sat Jan 18 07:36:28 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink