loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8733 lines
373 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:53 2020
Host name : cribbar001
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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 -0.12560398 Isotope 1
1 : 0.00000000 0.00000000 0.87439602 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 -0.1256039821
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.246772 0.000000 1.000000 0.000000
IC 0.246772 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 2047960.77 MHz ( 68.312618 cm-1)
@ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344
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 1.51 seconds
Total CPU time used in HERMIT: 1.75 seconds
Total wall time used in HERMIT: 0.58 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.635787 -0.448543 -0.147613 -0.072057
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : cribbar001
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.78 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -7.14061079767 2.32D+00 -7.14D+00 2 0 0 0
Virial theorem: -V/T = 1.757706
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.27021038516 3.54D-01 -1.30D-01 2 0 0 0
Virial theorem: -V/T = 1.828149
@ MULPOP Li -0.51; H 0.51;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.28068753381 7.85D-02 -1.05D-02 2 0 0 0
Virial theorem: -V/T = 1.835101
@ MULPOP Li -0.62; H 0.62;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.28290103338 3.87D-02 -2.21D-03 2 0 0 0
Virial theorem: -V/T = 1.836192
@ MULPOP Li -0.52; H 0.52;
-----------------------------------------------------------------------------
@ 5 -7.28408763069 1.29D-02 -1.19D-03 2 0 0 0
Virial theorem: -V/T = 1.836091
@ MULPOP Li -0.41; H 0.41;
-----------------------------------------------------------------------------
@ 6 -7.28427616522 2.97D-03 -1.89D-04 2 0 0 0
Virial theorem: -V/T = 1.835969
@ MULPOP Li -0.38; H 0.38;
-----------------------------------------------------------------------------
@ 7 -7.28428753589 4.30D-04 -1.14D-05 2 0 0 0
Virial theorem: -V/T = 1.835927
@ MULPOP Li -0.38; H 0.38;
-----------------------------------------------------------------------------
@ 8 -7.28428768591 1.05D-04 -1.50D-07 2 0 0 0
Virial theorem: -V/T = 1.835929
@ MULPOP Li -0.39; H 0.39;
-----------------------------------------------------------------------------
@ 9 -7.28428768969 1.54D-05 -3.79D-09 2 0 0 0
Virial theorem: -V/T = 1.835927
@ MULPOP Li -0.39; H 0.39;
-----------------------------------------------------------------------------
@ 10 -7.28428768977 2.00D-06 -8.08D-11 2 0 0 0
Virial theorem: -V/T = 1.835927
@ MULPOP Li -0.39; H 0.39;
-----------------------------------------------------------------------------
@ 11 -7.28428768977 4.96D-07 -1.80D-12 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.284287689774 4.96D-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 -2.78247654 -0.27300308 -0.00586017 0.04813832 0.04948041
0.14788398 0.16603145 0.17048251 0.18092835 0.34989137
0.39346578 0.44471406 0.45440344 0.46582093 0.50506070
0.67813958 0.78504401 0.93166594 0.98414607 1.05805353
1.19573365 1.23979445
2 B1 0.02885125 0.09228095 0.17495320 0.24664876 0.44744883
0.49341310 0.50136477 0.55219520 0.96484519 1.07202428
1.23719536 1.24457085 1.27615386 1.34107721 1.81485133
1.95254445 2.98017906 3.46328106 5.06505162 6.05018232
3 B2 0.02885125 0.09228095 0.17495320 0.24664876 0.44744883
0.49341310 0.50136477 0.55219520 0.96484519 1.07202428
1.23719536 1.24457085 1.27615386 1.34107721 1.81485133
1.95254445 2.98017906 3.46328106 5.06505162 6.05018232
4 A2 0.17048251 0.45440344 0.50506070 0.98414607 1.23979445
1.24613439 1.30823074 1.92789509 3.21465432 6.17567492
8.78085054
E(LUMO) : -0.00586017 au (symmetry 1)
- E(HOMO) : -0.27300308 au (symmetry 1)
------------------------------------------
gap : 0.26714291 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.523 0.423
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.284287689774
@ Nuclear repulsion: 3.000000000000
@ Electronic energy: -10.284287689774
@ Final gradient norm: 0.000000495586
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : cribbar001
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0242 0.0775 -0.0296 0.0086 -0.0706 -0.1062 0.0046
2 Li :s 0.0585 0.5775 -0.0233 -0.0622 -0.0675 -0.0387 -0.0706
3 Li :s 0.4610 0.1401 13.5560 50.8473 3.1190 66.2615 -85.2574
4 Li :s 0.3738 0.4686 -18.7294 -72.3230 24.7623-106.3307 88.8135
5 Li :s -0.0121 0.0294 2.2906 6.4478 -3.1218 6.3061 -4.9669
6 Li :pz 0.0689 0.2095 -0.0976 0.0630 0.0864 -0.0284 0.1326
7 Li :pz 0.0350 0.0042 -0.3603 -0.4319 2.3464 -5.4461 -2.4690
8 Li :pz 0.0037 0.0685 0.2005 1.8995 2.1254 -0.0141 -4.5638
9 Li :pz -0.0006 0.0026 -0.5067 -0.9103 -1.5762 0.3672 1.1943
10 Li :dxx -0.0295 -0.0091 0.0103 0.0300 -0.1204 0.1791 -0.0305
11 Li :dyy -0.0295 -0.0091 0.0103 0.0300 -0.1204 0.1791 -0.0305
12 Li :dzz -0.0241 -0.0159 -0.1064 -0.4259 -0.4531 -0.3260 1.1230
13 Li :dxx -0.1024 0.0085 0.4812 1.4344 -0.3150 3.9636 -1.1758
14 Li :dyy -0.1024 0.0085 0.4812 1.4344 -0.3150 3.9636 -1.1758
15 Li :dzz -0.0986 0.0242 0.6800 2.5371 0.4335 3.8253 -4.8461
16 Li :dxx -0.0579 -0.0280 2.1708 8.3900 -2.6691 12.7787 -11.1237
17 Li :dyy -0.0579 -0.0280 2.1708 8.3900 -2.6691 12.7787 -11.1237
18 Li :dzz -0.0563 -0.0276 2.3948 8.8061 -2.1608 14.3919 -11.6842
19 Li :fxxz -0.0014 0.0138 0.0621 0.1948 0.0246 0.5142 -0.2346
20 Li :fyyz -0.0014 0.0138 0.0621 0.1948 0.0246 0.5142 -0.2346
21 Li :fzzz -0.0024 0.0116 0.0392 0.1274 -0.0793 0.4087 -0.0739
22 Li :fxxz -0.0007 0.0180 0.1542 0.4823 0.1440 1.2594 -0.7178
23 Li :fyyz -0.0007 0.0180 0.1542 0.4823 0.1440 1.2594 -0.7178
24 Li :fzzz -0.0005 0.0170 0.1807 0.5693 0.2208 1.3304 -0.9331
25 Li :g500 0.0012 -0.0006 -0.0091 -0.0201 -0.0116 -0.0635 -0.0009
26 Li :g500 0.0025 -0.0011 -0.0182 -0.0402 -0.0233 -0.1269 -0.0019
27 Li :g500 0.0020 -0.0038 -0.0325 -0.1254 -0.0755 -0.1356 0.2664
28 Li :g500 0.0012 -0.0006 -0.0091 -0.0201 -0.0116 -0.0635 -0.0009
29 Li :g500 0.0020 -0.0038 -0.0325 -0.1254 -0.0755 -0.1356 0.2664
30 Li :g500 0.0008 -0.0033 -0.0245 -0.1072 -0.0763 -0.0739 0.2774
31 H :s 0.5496 0.7578 -0.2312 0.1857 0.1487 0.1291 0.2717
32 H :s -0.1803 0.0031 0.1050 0.2342 -0.0437 0.6849 -0.2489
33 H :s -0.3917 -0.0078 0.9843 2.8948 -0.7131 8.9044 -3.2261
34 H :s -0.2246 -0.1825 -5.4993 -18.4242 -15.7743 -26.7924 43.9453
35 H :pz -0.0415 0.0105 0.0026 0.0004 -0.0478 0.0713 0.0350
36 H :pz 0.0991 -0.0266 -0.0063 -0.0217 0.2232 -0.3097 -0.1570
37 H :pz 0.0497 0.0285 -0.0657 -0.2143 0.8285 -0.8620 -0.2264
41 H :dxx -0.0098 -0.0016 0.0157 0.0338 0.0026 0.0850 -0.0441
42 H :dyy -0.0098 -0.0016 0.0157 0.0338 0.0026 0.0850 -0.0441
43 H :dzz -0.0224 -0.0075 0.0137 0.0261 -0.0424 0.0751 -0.0142
44 H :fxxz -0.0072 0.0031 -0.0000 0.0011 -0.0184 0.0249 0.0147
45 H :fyyz -0.0072 0.0031 -0.0000 0.0011 -0.0184 0.0249 0.0147
46 H :fzzz -0.0079 0.0034 0.0004 0.0010 -0.0156 0.0263 0.0130
Orbital 8 9 10 11 12
1 Li :s 0.0000 0.3585 -0.2767 -0.2100 -0.4680
2 Li :s 0.0000 0.7044 -0.6789 -0.2311 -0.6816
3 Li :s 0.0000 -29.9770 136.1356 84.0126 39.7154
4 Li :s -0.0000 -30.8051-173.2014 10.7167 17.4832
5 Li :s 0.0000 2.8871 7.1300 -1.2554 -1.3285
6 Li :pz -0.0000 -0.0208 -0.0763 0.2989 0.0996
7 Li :pz -0.0000 -3.6045 -8.0940 9.9137 0.3121
8 Li :pz 0.0000 -4.6696 3.1997 6.3004 2.7628
9 Li :pz -0.0000 1.0407 -0.3286 -1.0022 -0.3353
10 Li :dxx -0.4059 0.3063 0.8017 -0.4366 -0.4655
11 Li :dyy 0.4059 0.3063 0.8017 -0.4366 -0.4655
12 Li :dzz -0.0000 1.3941 -1.6926 -3.6481 -1.3386
13 Li :dxx 1.8170 -1.0996 6.5547 0.0851 3.4016
14 Li :dyy -1.8170 -1.0996 6.5547 0.0851 3.4016
15 Li :dzz 0.0000 -2.7981 11.6115 9.8712 1.4030
16 Li :dxx -0.9041 3.2569 23.2208 -0.3305 -2.0605
17 Li :dyy 0.9041 3.2569 23.2208 -0.3305 -2.0605
18 Li :dzz 0.0000 1.0156 25.3382 1.1756 0.5626
19 Li :fxxz -0.0131 -0.2717 1.1405 0.2066 0.7005
20 Li :fyyz 0.0131 -0.2717 1.1405 0.2066 0.7005
21 Li :fzzz 0.0000 0.0498 0.8032 -0.2676 0.1303
22 Li :fxxz 0.0429 -1.0057 3.1551 1.7422 1.3946
23 Li :fyyz -0.0429 -1.0057 3.1551 1.7422 1.3946
24 Li :fzzz 0.0000 -1.1987 3.4519 1.9336 1.9419
25 Li :g500 -0.1386 0.0761 0.0165 -0.0093 -0.2050
26 Li :g500 0.0000 0.1523 0.0331 -0.0187 -0.4099
27 Li :g500 -0.1386 0.2831 -0.4009 -0.7909 -0.2450
28 Li :g500 0.1386 0.0761 0.0165 -0.0093 -0.2050
29 Li :g500 0.1386 0.2831 -0.4009 -0.7909 -0.2450
30 Li :g500 -0.0000 0.2434 -0.4318 -0.8398 -0.1060
31 H :s -0.0000 0.2369 -0.0618 0.3783 -0.0869
32 H :s 0.0000 -0.1002 1.2254 -0.6115 1.0527
33 H :s 0.0000 -2.4490 21.1627 4.7136 3.2572
34 H :s -0.0000 54.3264 -88.5539 -99.8540 -60.2823
35 H :pz 0.0000 0.0833 0.1135 -0.0798 -0.1330
36 H :pz -0.0000 -0.4225 -0.5405 0.4744 0.6156
37 H :pz 0.0000 -2.0044 -1.3487 3.7525 2.5963
41 H :dxx -0.0009 -0.0309 0.1444 -0.0863 0.1957
42 H :dyy 0.0009 -0.0309 0.1444 -0.0863 0.1957
43 H :dzz 0.0000 0.0994 0.1131 -0.3034 0.0259
44 H :fxxz 0.0003 0.0338 0.0421 -0.0323 -0.0545
45 H :fyyz -0.0003 0.0338 0.0421 -0.0323 -0.0545
46 H :fzzz 0.0000 0.0248 0.0441 -0.0183 -0.0434
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0177 -0.1180 -0.0401 0.0542 0.0073 0.0000 -0.0642
2 Li :px -1.5102 -3.5820 -2.4001 -8.7381 0.2025 -0.0000 -9.3031
3 Li :px -0.6578 -2.4629 -0.4442 -3.6960 -0.0610 -0.0000 -0.7888
4 Li :px 1.2609 1.4256 0.1104 1.1461 0.0074 0.0000 0.1472
5 Li :dxz -0.3797 -0.5906 -1.2217 -1.7406 -1.5904 -0.0000 -2.4861
6 Li :dxz 0.6099 0.2313 3.9830 1.1533 7.7968 0.0000 5.0554
7 Li :dxz -0.2119 0.1890 -1.8119 -0.0932 -1.6173 -0.0000 -0.9085
8 Li :fxxx 0.0966 0.2090 0.1439 0.5653 -0.0952 0.0822 0.6680
9 Li :fxyy 0.0966 0.2090 0.1439 0.5653 -0.0952 -0.2466 0.6680
10 Li :fxzz 0.0044 0.0075 -0.0124 0.0015 0.1183 0.0000 -0.1845
11 Li :fxxx 0.1804 0.4149 0.2065 1.1171 0.1226 -0.2631 0.6692
12 Li :fxyy 0.1804 0.4149 0.2065 1.1171 0.1226 0.7894 0.6692
13 Li :fxzz 0.1957 0.4363 0.3116 1.2228 -0.4990 0.0000 1.6136
14 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 0.0079 -0.3919
15 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 -0.0236 -0.3919
16 Li :g500 -0.0726 -0.0720 -0.3405 -0.2433 -0.6052 -0.0000 -0.5076
17 H :px 0.0040 -0.0114 0.0137 -0.0191 0.3299 -0.0000 -0.3203
18 H :px 0.0033 0.0480 -0.0485 0.1661 -1.2231 0.0000 1.3028
19 H :px 0.7101 1.5351 0.9700 4.1894 0.4752 0.0000 3.3272
21 H :dxz -0.0271 -0.0595 -0.0262 -0.1591 -0.0290 -0.0000 -0.0820
22 H :fxxx 0.0015 -0.0021 0.0059 -0.0060 0.1185 -0.0022 -0.1158
23 H :fxyy 0.0015 -0.0021 0.0059 -0.0060 0.1185 0.0065 -0.1158
24 H :fxzz 0.0023 -0.0006 0.0068 -0.0017 0.1224 -0.0000 -0.1142
Orbital 8 9 10
1 Li :px 0.4433 -0.0418 0.0881
2 Li :px 20.1037 9.9704 -39.3647
3 Li :px 3.4745 0.5881 -2.9196
4 Li :px -0.8108 -0.1016 0.5916
5 Li :dxz 3.3233 4.7040 -6.2678
6 Li :dxz -2.1991 -12.7356 2.0760
7 Li :dxz 0.0803 1.5065 0.0418
8 Li :fxxx -1.0828 -0.5421 2.3399
9 Li :fxyy -1.0828 -0.5421 2.3399
10 Li :fxzz -0.0502 -0.1558 -0.0730
11 Li :fxxx -2.2347 -0.8807 3.4880
12 Li :fxyy -2.2347 -0.8807 3.4880
13 Li :fxzz -2.2087 -0.8465 3.8426
14 Li :g500 0.3109 1.2488 -0.3559
15 Li :g500 0.3109 1.2488 -0.3559
16 Li :g500 0.4692 1.3353 -0.7363
17 H :px -0.0237 -0.2434 -0.2980
18 H :px 0.0283 0.9371 1.4483
19 H :px -8.2836 -4.4698 16.2726
20 H :dxz -0.0227 -0.0107 0.0297
21 H :dxz 0.2987 0.1264 -0.5841
22 H :fxxx -0.0168 -0.0919 -0.1026
23 H :fxyy -0.0168 -0.0919 -0.1026
24 H :fxzz -0.0239 -0.0960 -0.0857
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0177 -0.1180 -0.0401 0.0542 0.0073 -0.0000 -0.0642
2 Li :py -1.5102 -3.5820 -2.4001 -8.7381 0.2025 -0.0000 -9.3031
3 Li :py -0.6578 -2.4629 -0.4442 -3.6960 -0.0610 0.0000 -0.7888
4 Li :py 1.2609 1.4256 0.1104 1.1461 0.0074 -0.0000 0.1472
5 Li :dyz -0.3797 -0.5906 -1.2217 -1.7406 -1.5904 -0.0000 -2.4861
6 Li :dyz 0.6099 0.2313 3.9830 1.1533 7.7968 0.0000 5.0554
7 Li :dyz -0.2119 0.1890 -1.8119 -0.0932 -1.6173 -0.0000 -0.9085
8 Li :fxxy 0.0966 0.2090 0.1439 0.5653 -0.0952 -0.2466 0.6680
9 Li :fyyy 0.0966 0.2090 0.1439 0.5653 -0.0952 0.0822 0.6680
10 Li :fyzz 0.0044 0.0075 -0.0124 0.0015 0.1183 0.0000 -0.1845
11 Li :fxxy 0.1804 0.4149 0.2065 1.1171 0.1226 0.7894 0.6692
12 Li :fyyy 0.1804 0.4149 0.2065 1.1171 0.1226 -0.2631 0.6692
13 Li :fyzz 0.1957 0.4363 0.3116 1.2228 -0.4990 0.0000 1.6136
14 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 -0.0236 -0.3919
15 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 0.0079 -0.3919
16 Li :g500 -0.0726 -0.0720 -0.3405 -0.2433 -0.6052 -0.0000 -0.5076
17 H :py 0.0040 -0.0114 0.0137 -0.0191 0.3299 -0.0000 -0.3203
18 H :py 0.0033 0.0480 -0.0485 0.1661 -1.2231 0.0000 1.3028
19 H :py 0.7101 1.5351 0.9700 4.1894 0.4752 0.0000 3.3272
21 H :dyz -0.0271 -0.0595 -0.0262 -0.1591 -0.0290 -0.0000 -0.0820
22 H :fxxy 0.0015 -0.0021 0.0059 -0.0060 0.1185 0.0065 -0.1158
23 H :fyyy 0.0015 -0.0021 0.0059 -0.0060 0.1185 -0.0022 -0.1158
24 H :fyzz 0.0023 -0.0006 0.0068 -0.0017 0.1224 -0.0000 -0.1142
Orbital 8 9 10
1 Li :py 0.4433 -0.0418 0.0881
2 Li :py 20.1037 9.9704 -39.3647
3 Li :py 3.4745 0.5881 -2.9196
4 Li :py -0.8108 -0.1016 0.5916
5 Li :dyz 3.3233 4.7040 -6.2678
6 Li :dyz -2.1991 -12.7356 2.0760
7 Li :dyz 0.0803 1.5065 0.0418
8 Li :fxxy -1.0828 -0.5421 2.3399
9 Li :fyyy -1.0828 -0.5421 2.3399
10 Li :fyzz -0.0502 -0.1558 -0.0730
11 Li :fxxy -2.2347 -0.8807 3.4880
12 Li :fyyy -2.2347 -0.8807 3.4880
13 Li :fyzz -2.2087 -0.8465 3.8426
14 Li :g500 0.3109 1.2488 -0.3559
15 Li :g500 0.3109 1.2488 -0.3559
16 Li :g500 0.4692 1.3353 -0.7363
17 H :py -0.0237 -0.2434 -0.2980
18 H :py 0.0283 0.9371 1.4483
19 H :py -8.2836 -4.4698 16.2726
20 H :dyz -0.0227 -0.0107 0.0297
21 H :dyz 0.2987 0.1264 -0.5841
22 H :fxxy -0.0168 -0.0919 -0.1026
23 H :fyyy -0.0168 -0.0919 -0.1026
24 H :fyzz -0.0239 -0.0960 -0.0857
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8117 1.5633 -0.9577 3.0442 0.0529 0.0000 0.4826
2 Li :dxy -3.6340 -7.6159 4.0510 -11.5998 0.4408 -0.0000 -0.2745
3 Li :dxy 1.8082 1.6102 -0.8327 1.4568 -0.0382 0.0000 0.0530
4 Li :fxyz 0.0262 -0.2523 -0.4552 -0.2359 -0.1702 0.0000 1.7553
5 Li :fxyz -0.0858 0.7104 1.1440 0.1194 0.1856 -0.0000 -1.0675
6 Li :g500 0.2771 0.5852 -0.2830 1.0864 -0.1609 0.2887 -0.0154
7 Li :g500 0.2771 0.5852 -0.2830 1.0864 -0.1609 -0.2887 -0.0154
8 Li :g500 0.2772 0.5529 -0.3396 1.0679 0.6120 0.0000 0.1361
9 H :dxy -0.0001 -0.0126 -0.0141 -0.0073 0.0206 0.0000 0.0481
10 H :dxy 0.0018 0.0803 0.1191 0.0889 -0.1533 0.0000 -0.3353
11 H :fxyz -0.0006 0.0011 -0.0020 -0.0095 -0.0134 -0.0000 -0.0020
Orbital 8 9 10
1 Li :dxy -0.7609 1.2655 0.0284
2 Li :dxy 10.3414 2.7236 2.5489
3 Li :dxy -0.9957 -0.2201 -0.2398
4 Li :fxyz 0.0421 1.1819 -0.0457
5 Li :fxyz -0.0088 -0.5279 0.0167
6 Li :g500 -1.1451 -0.3786 -0.2809
7 Li :g500 -1.1451 -0.3786 -0.2809
8 Li :g500 -1.1436 -0.1613 -0.3603
9 H :dxy 0.0249 0.1568 -0.1505
10 H :dxy -0.1870 -2.1408 -0.1315
11 H :fxyz 0.0095 0.0333 1.0563
Total CPU time used in SIRIUS : 1.55 seconds
Total wall time used in SIRIUS : 0.44 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.7825
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -7.3148737650035258
Iter. 1: Coupled cluster CC2 energy : -7.3148706071146750
Iter. 2: Coupled cluster CC2 energy : -7.3149501472082932
Iter. 3: Coupled cluster CC2 energy : -7.3149543632590239
Iter. 4: Coupled cluster CC2 energy : -7.3149527081576551
Iter. 5: Coupled cluster CC2 energy : -7.3149536640269739
Iter. 6: Coupled cluster CC2 energy : -7.3149539268032200
Iter. 7: Coupled cluster CC2 energy : -7.3149538632558073
Iter. 8: Coupled cluster CC2 energy : -7.3149538697111396
CC2 energy converged to within 0.10D-07 is -7.314953869711
Final 2-norm of the CC vector function: 1.01626662D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2842876898
Total MP2 energy: -7.3148737650
Total CC2 energy: -7.3149538697
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0735737793 2.0020443767
2 0.1940878298 5.2813985065
3 0.2045536090 5.5661868467
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.241380090395384
@@ 1 2 -7.120866039934515
@@ 1 3 -7.110400260686542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0573 %
Double Excitation Contribution : 2.9427 %
||T1||/||T2|| : 5.7430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.809548 |
| 1 1 | 2 1 | 2 | | -0.484437 |
| 1 1 | 5 1 | 5 | | -0.238194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073817 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068762 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.047138 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.045555 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.043915 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.034672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1008 %
Double Excitation Contribution : 4.8992 %
||T1||/||T2|| : 4.4059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.505609 |
| 1 1 | 2 1 | 2 | | 0.716002 |
| 1 1 | 3 1 | 3 | | -0.263887 |
| 1 1 | 5 1 | 5 | | 0.268465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076155 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055224 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.081746 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.069375 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.049197 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057062 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.052522 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.050592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4956 %
Double Excitation Contribution : 4.5044 %
||T1||/||T2|| : 4.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.205448 |
| 1 1 | 3 1 | 3 | | 0.905454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.073265 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.045182 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.081302 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082972 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.059027 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.072441 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042447
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0446573927 1.2151894710
2 0.1805107991 4.9119487086
3 0.1953777056 5.3164978140
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.270296476996073
@@ 1 2 -7.134443070601166
@@ 1 3 -7.119576164079010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6764 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3236 %
||T1||/||T2|| : 17.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.777263 |
| 1 1 | 2 1 | 2 | | -0.470068 |
| 1 1 | 5 1 | 5 | | -0.319473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.015270 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.023493 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.012081 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.013548 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.019011 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.011463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199676
Printed all double excitations greater than 0.011378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1526 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8474 %
||T1||/||T2|| : 10.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.200040 |
| 1 1 | 3 1 | 3 | | 0.800499 |
| 1 1 | 4 1 | 4 | | 0.329165 |
| 1 1 | 7 1 | 7 | | 0.324899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.049807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022858 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.023523 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.024908 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.019152 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7355 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2645 %
||T1||/||T2|| : 8.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.583266 |
| 1 1 | 2 1 | 2 | | 0.721843 |
| 1 1 | 5 1 | 5 | | 0.322455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.033021 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028451 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.033832 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026011 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028553 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033186 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313062189 3.5730239704
2 0.2158098067 5.8724835657
3 0.2725853209 7.4174238978
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.183647650855804
@@ 2 2 -7.099144063035964
@@ 2 3 -7.042368548781307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3621 %
Double Excitation Contribution : 4.6379 %
||T1||/||T2|| : 4.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.705573 |
| 2 1 | 2 1 | 2 | | -0.625950 |
| 2 1 | 4 1 | 4 | | 0.219639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084530 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.053567 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061396 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.046475 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047134 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067863 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.043931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8900 %
Double Excitation Contribution : 5.1100 %
||T1||/||T2|| : 4.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660937 |
| 2 1 | 2 1 | 2 | | 0.638082 |
| 2 1 | 4 1 | 4 | | -0.314980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092858 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077107 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075814 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.052248 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055977 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2304 %
Double Excitation Contribution : 4.7696 %
||T1||/||T2|| : 4.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.962783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.089612 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.076044 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.080301 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.056592 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.066331 |
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.043986 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.073083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043679
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0917589342 2.4968876120
2 0.2079198691 5.6577874419
3 0.2624784875 7.1424029699
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.223194935557070
@@ 2 2 -7.107034000649189
@@ 2 3 -7.052475382223504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6267 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3733 %
||T1||/||T2|| : 16.3368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.575879 |
| 2 1 | 2 1 | 2 | | 0.675380 |
| 2 1 | 3 1 | 3 | | 0.232770 |
| 2 1 | 4 1 | 4 | | -0.355182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.019710 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015732 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.017348 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.015504 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.015693 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.012800 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.014863 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.013222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2682 %
||T1||/||T2|| : 8.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802715 |
| 2 1 | 2 1 | 2 | | 0.458208 |
| 2 1 | 4 1 | 4 | | -0.323856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.050719 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023103 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037019 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039314 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.028845 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.027414 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034238 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.024402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9391 %
||T1||/||T2|| : 10.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.321855 |
| 2 1 | 3 1 | 3 | | 0.922315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045410 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.019814 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.029778 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033296 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.023300 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.019389 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313062189 3.5730239704
2 0.2158098067 5.8724835657
3 0.2725853209 7.4174238978
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.183647650855804
@@ 3 2 -7.099144063035951
@@ 3 3 -7.042368548781313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3621 %
Double Excitation Contribution : 4.6379 %
||T1||/||T2|| : 4.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.705573 |
| 3 1 | 2 1 | 2 | | -0.625950 |
| 3 1 | 4 1 | 4 | | 0.219639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084530 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.053567 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061396 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.046475 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047134 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067863 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.043931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8900 %
Double Excitation Contribution : 5.1100 %
||T1||/||T2|| : 4.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660937 |
| 3 1 | 2 1 | 2 | | 0.638082 |
| 3 1 | 4 1 | 4 | | -0.314980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092858 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077107 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075814 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.052248 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055977 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2304 %
Double Excitation Contribution : 4.7696 %
||T1||/||T2|| : 4.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.962783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.089612 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.076044 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.080301 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.056592 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.066331 |
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.043986 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.073083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043679
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0917589342 2.4968876120
2 0.2079198691 5.6577874419
3 0.2624784875 7.1424029699
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.223194935557072
@@ 3 2 -7.107034000649181
@@ 3 3 -7.052475382223506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6267 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3733 %
||T1||/||T2|| : 16.3368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.575879 |
| 3 1 | 2 1 | 2 | | 0.675380 |
| 3 1 | 3 1 | 3 | | 0.232770 |
| 3 1 | 4 1 | 4 | | -0.355182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.019710 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015732 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.017348 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.015504 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.015693 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.012800 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.014863 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.013222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2682 %
||T1||/||T2|| : 8.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802715 |
| 3 1 | 2 1 | 2 | | 0.458208 |
| 3 1 | 4 1 | 4 | | -0.323856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.050719 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023103 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037019 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039314 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.028845 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.027414 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034238 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.024402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9391 %
||T1||/||T2|| : 10.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.321855 |
| 3 1 | 3 1 | 3 | | 0.922315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045410 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.019814 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.029778 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033296 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.023300 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.019389 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2644211917 7.1952666410
2 0.5137180247 13.9789785459
3 0.5442148284 14.8088387889
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.050532677998320
@@ 4 2 -6.801235845002248
@@ 4 3 -6.770739041290462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6136 %
Double Excitation Contribution : 5.3864 %
||T1||/||T2|| : 4.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.961254 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.106994 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.075065 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.088762 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.059366 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | -0.046776 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.067193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4761 %
Double Excitation Contribution : 6.5239 %
||T1||/||T2|| : 3.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.875841 |
| 4 1 | 3 1 | 3 | | 0.370974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080730 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.055098 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.055098 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086891 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.054711 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.062735 |
| 4 1 1 1 | 5 5 1 1 | 5 5 | 625 | -0.054185 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.052945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193366
Printed all double excitations greater than 0.051084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3131 %
Double Excitation Contribution : 5.6869 %
||T1||/||T2|| : 4.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.396480 |
| 4 1 | 3 1 | 3 | | 0.882364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.051398 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.051398 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.050582 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.048327 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.068741 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.052408 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.060870 |
| 4 1 1 1 | 5 9 1 1 | 5 9 | 669 | 0.047846 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.061275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654593710 7.2235169363
2 0.5148329796 14.0093180130
3 0.5432566663 14.7827658702
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.049494498716960
@@ 4 2 -6.800120890067726
@@ 4 3 -6.771697203450503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0527 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9473 %
||T1||/||T2|| : 10.2257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.981746 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.046848 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.019803 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.034262 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.036994 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.027564 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.023945 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | 0.019756 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1052 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8948 %
||T1||/||T2|| : 10.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.864292 |
| 4 1 | 3 1 | 3 | | -0.459733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.022597 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037430 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.026078 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.030390 |
| 4 1 1 1 | 5 5 1 1 | 5 5 | (-) 625 | -0.021374 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.024603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1554 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8446 %
||T1||/||T2|| : 10.8350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.472647 |
| 4 1 | 3 1 | 3 | | -0.872034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023415 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.018812 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034202 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.024385 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.026752 |
| 4 1 1 1 | 5 9 1 1 | 5 9 | (-) 669 | 0.020323 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.026402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018381
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.3149538697111396
Iter. 1: Coupled cluster CCSD energy : -7.3210851226250107
Iter. 2: Coupled cluster CCSD energy : -7.3260033394383433
Iter. 3: Coupled cluster CCSD energy : -7.3261681694068930
Iter. 4: Coupled cluster CCSD energy : -7.3264092579396660
Iter. 5: Coupled cluster CCSD energy : -7.3265540919963046
Iter. 6: Coupled cluster CCSD energy : -7.3265542919973825
Iter. 7: Coupled cluster CCSD energy : -7.3265603116706819
Iter. 8: Coupled cluster CCSD energy : -7.3265709077267367
Iter. 9: Coupled cluster CCSD energy : -7.3265698518571103
Iter. 10: Coupled cluster CCSD energy : -7.3265694026545640
Iter. 11: Coupled cluster CCSD energy : -7.3265691033606961
Iter. 12: Coupled cluster CCSD energy : -7.3265691552173013
Iter. 13: Coupled cluster CCSD energy : -7.3265692255887886
Iter. 14: Coupled cluster CCSD energy : -7.3265692666774278
Iter. 15: Coupled cluster CCSD energy : -7.3265692708639891
CCSD energy converged to within 0.10D-07 is -7.326569270864
Final 2-norm of the CC vector function: 4.51884314D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3149538697
Total CCSD energy: -7.3265692709
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0660573731 1.7975125595
2 0.1865229596 5.0755479168
3 0.1959576054 5.3322776902
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.260511897758436
@@ 1 2 -7.140046311294975
@@ 1 3 -7.130611665435303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7231 %
Double Excitation Contribution : 12.2769 %
||T1||/||T2|| : 2.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.774238 |
| 1 1 | 2 1 | 2 | | -0.456476 |
| 1 1 | 5 1 | 5 | | -0.221667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.187321
Printed all double excitations greater than 0.070077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8261 %
Double Excitation Contribution : 13.1739 %
||T1||/||T2|| : 2.5673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.409799 |
| 1 1 | 2 1 | 2 | | 0.646780 |
| 1 1 | 3 1 | 3 | | -0.422871 |
| 1 1 | 5 1 | 5 | | 0.223373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7114 %
Double Excitation Contribution : 13.2886 %
||T1||/||T2|| : 2.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.300457 |
| 1 1 | 2 1 | 2 | | 0.302295 |
| 1 1 | 3 1 | 3 | | 0.782749 |
| 1 1 | 5 1 | 5 | | 0.214852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123552 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.130005 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.095334 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093394 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.139851 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.089392 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.118543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.186238
Printed all double excitations greater than 0.072907
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0477425524 1.2991409374
2 0.1743709458 4.7448748010
3 0.1883028917 5.1239823339
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.278826718432171
@@ 1 2 -7.152198325073173
@@ 1 3 -7.138266379163690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9441 %
||T1||/||T2|| : 10.2431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785193 |
| 1 1 | 2 1 | 2 | | -0.471374 |
| 1 1 | 5 1 | 5 | | -0.306787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6093 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3907 %
||T1||/||T2|| : 5.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.201547 |
| 1 1 | 3 1 | 3 | | 0.809734 |
| 1 1 | 4 1 | 4 | | 0.312407 |
| 1 1 | 7 1 | 7 | | 0.322042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1564 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8436 %
||T1||/||T2|| : 5.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.569253 |
| 1 1 | 2 1 | 2 | | 0.708865 |
| 1 1 | 5 1 | 5 | | 0.332484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.109629 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043214 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.078851 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.055027 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044034 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039210
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204238160 3.2768987245
2 0.2084688499 5.6727259693
3 0.2615648077 7.1175404783
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.206145454890767
@@ 2 2 -7.118100421005479
@@ 2 3 -7.065004463156370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660083 |
| 2 1 | 2 1 | 2 | | -0.592553 |
| 2 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.634348 |
| 2 1 | 2 1 | 2 | | 0.602974 |
| 2 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7332 %
Double Excitation Contribution : 15.2668 %
||T1||/||T2|| : 2.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.902562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184101
Printed all double excitations greater than 0.078145
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0914391126 2.4881848235
2 0.2008828838 5.4663013324
3 0.2530250285 6.8851612656
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.235130158312700
@@ 2 2 -7.125686387058006
@@ 2 3 -7.073544242349881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.589857 |
| 2 1 | 2 1 | 2 | | 0.666987 |
| 2 1 | 3 1 | 3 | | 0.225174 |
| 2 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.765267 |
| 2 1 | 2 1 | 2 | | 0.486144 |
| 2 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1496 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8504 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.287830 |
| 2 1 | 3 1 | 3 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204238160 3.2768987245
2 0.2084688499 5.6727259693
3 0.2615648077 7.1175404783
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.206145454890763
@@ 3 2 -7.118100421005476
@@ 3 3 -7.065004463156351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660083 |
| 3 1 | 2 1 | 2 | | -0.592553 |
| 3 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.634348 |
| 3 1 | 2 1 | 2 | | 0.602974 |
| 3 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7332 %
Double Excitation Contribution : 15.2668 %
||T1||/||T2|| : 2.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.902562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184101
Printed all double excitations greater than 0.078145
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0914391126 2.4881848235
2 0.2008828838 5.4663013324
3 0.2530250285 6.8851612656
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.235130158312702
@@ 3 2 -7.125686387058002
@@ 3 3 -7.073544242349874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.589857 |
| 3 1 | 2 1 | 2 | | 0.666987 |
| 3 1 | 3 1 | 3 | | 0.225174 |
| 3 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.765267 |
| 3 1 | 2 1 | 2 | | 0.486144 |
| 3 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1496 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8504 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.287830 |
| 3 1 | 3 1 | 3 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2533011623 6.8926752495
2 0.3596295539 9.7860179657
3 0.4906974228 13.3525561035
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.073268108515425
@@ 4 2 -6.966939716918230
@@ 4 3 -6.835871848031430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7623 %
Double Excitation Contribution : 16.2377 %
||T1||/||T2|| : 2.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.901722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.183044
Printed all double excitations greater than 0.080592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1892 %
Double Excitation Contribution : 94.8108 %
||T1||/||T2|| : 0.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.140146 |
| 4 1 | 2 1 | 2 | | 0.105287 |
| 4 1 | 3 1 | 3 | | -0.130216 |
| 4 1 | 4 1 | 4 | | -0.053921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8314
Printed all single excitations greater than 0.045560
Printed all double excitations greater than 0.194742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5257 %
Double Excitation Contribution : 76.4743 %
||T1||/||T2|| : 0.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.100773 |
| 4 1 | 2 1 | 2 | | -0.381099 |
| 4 1 | 3 1 | 3 | | 0.273837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.395422 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.257325 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207580 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.257332 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.247726 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.222546 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207586 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.222545 |
| 3 2 1 1 | 4 4 1 1 | 4 4 | 76 | -0.181204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8936
Printed all single excitations greater than 0.097007
Printed all double excitations greater than 0.174899
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550567713 6.9404477997
2 0.3503689867 9.5340251126
3 0.4812728944 13.0961016403
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.071512499544951
@@ 4 2 -6.976200284156078
@@ 4 3 -6.845296376430341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1252 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8748 %
||T1||/||T2|| : 4.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.234405 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8412
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 : 13.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3234 %
Double Excitation Contribution (+/-): 0.0000 % / 97.6766 %
||T1||/||T2|| : 0.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.035716 |
| 4 1 | 2 1 | 2 | | -0.143801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.436396 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.419781 |
| 3 2 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.210977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.436372 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.419754 |
| 3 2 1 1 | 1 8 1 1 | 1 8 | (-) 169 | 0.210968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.030485
Printed all double excitations greater than 0.197663
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.3265692708639891
Iter. 1: Coupled cluster CC3 energy : -7.3265692794148043
CC3 energy converged to within 0.10D-07 is -7.326569279415
Final 2-norm of the CC vector function: 1.72533822D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3265692709
Total CC3 energy: -7.3265692794
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.195958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0660573831 1.7975128318
2 0.1865229686 5.0755481616
3 0.1959576146 5.3322779408
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.260511896300030
@@ 1 2 -7.140046310848772
@@ 1 3 -7.130611664775158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7231 %
Double Excitation Contribution : 12.2769 %
||T1||/||T2|| : 2.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.774238 |
| 1 1 | 2 1 | 2 | | -0.456476 |
| 1 1 | 5 1 | 5 | | -0.221667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.187321
Printed all double excitations greater than 0.070077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8261 %
Double Excitation Contribution : 13.1739 %
||T1||/||T2|| : 2.5673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.409799 |
| 1 1 | 2 1 | 2 | | 0.646780 |
| 1 1 | 3 1 | 3 | | -0.422871 |
| 1 1 | 5 1 | 5 | | 0.223373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7114 %
Double Excitation Contribution : 13.2886 %
||T1||/||T2|| : 2.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.300457 |
| 1 1 | 2 1 | 2 | | 0.302295 |
| 1 1 | 3 1 | 3 | | 0.782749 |
| 1 1 | 5 1 | 5 | | 0.214852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123552 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.130005 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.095334 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093394 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.139851 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.089392 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.118543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.186238
Printed all double excitations greater than 0.072907
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= 0.195958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066057 1.797513
2 0.186523 5.075548
3 0.195958 5.332278
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 -7.130611664777897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7231 %
Double Excitation Contribution : 12.2769 %
||T1||/||T2|| : 2.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.774238 |
| 1 1 | 2 1 | 2 | | -0.456476 |
| 1 1 | 5 1 | 5 | | -0.221667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.187321
Printed all double excitations greater than 0.070077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8261 %
Double Excitation Contribution : 13.1739 %
||T1||/||T2|| : 2.5673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.409799 |
| 1 1 | 2 1 | 2 | | 0.646780 |
| 1 1 | 3 1 | 3 | | -0.422871 |
| 1 1 | 5 1 | 5 | | 0.223373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7114 %
Double Excitation Contribution : 13.2886 %
||T1||/||T2|| : 2.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.300457 |
| 1 1 | 2 1 | 2 | | 0.302295 |
| 1 1 | 3 1 | 3 | | 0.782749 |
| 1 1 | 5 1 | 5 | | 0.214852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123552 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.130005 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.095334 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.093394 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | 0.139851 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.089392 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.118543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.186238
Printed all double excitations greater than 0.072907
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= 0.186523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066057 1.797513
2 0.186523 5.075548
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.140046310850040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7231 %
Double Excitation Contribution : 12.2769 %
||T1||/||T2|| : 2.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.774238 |
| 1 1 | 2 1 | 2 | | -0.456476 |
| 1 1 | 5 1 | 5 | | -0.221667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.187321
Printed all double excitations greater than 0.070077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8261 %
Double Excitation Contribution : 13.1739 %
||T1||/||T2|| : 2.5673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.409799 |
| 1 1 | 2 1 | 2 | | 0.646780 |
| 1 1 | 3 1 | 3 | | -0.422871 |
| 1 1 | 5 1 | 5 | | 0.223373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099664 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.153889 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.088581 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073517 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073169 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.074034 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.109844 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072592
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066057 1.797513
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.260511896307989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7231 %
Double Excitation Contribution : 12.2769 %
||T1||/||T2|| : 2.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.774238 |
| 1 1 | 2 1 | 2 | | -0.456476 |
| 1 1 | 5 1 | 5 | | -0.221667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.144431 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162262 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.091576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075376 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | 0.131738 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.083646 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.187321
Printed all double excitations greater than 0.070077
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.188303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0477425606 1.2991411584
2 0.1743709555 4.7448750649
3 0.1883029028 5.1239826373
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.278826718861424
@@ 1 2 -7.152198323924473
@@ 1 3 -7.138266376565673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9441 %
||T1||/||T2|| : 10.2431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785193 |
| 1 1 | 2 1 | 2 | | -0.471374 |
| 1 1 | 5 1 | 5 | | -0.306787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6093 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3907 %
||T1||/||T2|| : 5.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.201547 |
| 1 1 | 3 1 | 3 | | 0.809734 |
| 1 1 | 4 1 | 4 | | 0.312407 |
| 1 1 | 7 1 | 7 | | 0.322042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1564 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8436 %
||T1||/||T2|| : 5.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.569253 |
| 1 1 | 2 1 | 2 | | 0.708865 |
| 1 1 | 5 1 | 5 | | 0.332484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.109629 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043214 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.078851 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.055027 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044034 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039210
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= 0.188303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047743 1.299141
2 0.174371 4.744875
3 0.188303 5.123983
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 -7.138266376565434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9441 %
||T1||/||T2|| : 10.2431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785193 |
| 1 1 | 2 1 | 2 | | -0.471374 |
| 1 1 | 5 1 | 5 | | -0.306787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6093 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3907 %
||T1||/||T2|| : 5.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.201547 |
| 1 1 | 3 1 | 3 | | 0.809734 |
| 1 1 | 4 1 | 4 | | 0.312407 |
| 1 1 | 7 1 | 7 | | 0.322042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1564 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8436 %
||T1||/||T2|| : 5.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.569253 |
| 1 1 | 2 1 | 2 | | 0.708865 |
| 1 1 | 5 1 | 5 | | 0.332484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.109629 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043214 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.078851 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.055027 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044034 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039210
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= 0.174371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047743 1.299141
2 0.174371 4.744875
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.152198323924470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9441 %
||T1||/||T2|| : 10.2431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785193 |
| 1 1 | 2 1 | 2 | | -0.471374 |
| 1 1 | 5 1 | 5 | | -0.306787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6093 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3907 %
||T1||/||T2|| : 5.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.201547 |
| 1 1 | 3 1 | 3 | | 0.809734 |
| 1 1 | 4 1 | 4 | | 0.312407 |
| 1 1 | 7 1 | 7 | | 0.322042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.093791 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039716 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.038410 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.064526 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.055598 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047743 1.299141
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.278826718861422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9441 %
||T1||/||T2|| : 10.2431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785193 |
| 1 1 | 2 1 | 2 | | -0.471374 |
| 1 1 | 5 1 | 5 | | -0.306787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025783 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036547 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | 0.024192 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021022 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.019916 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034913 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.021309 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.261565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204238241 3.2768989461
2 0.2084688578 5.6727261847
3 0.2615648156 7.1175406922
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.206145455298536
@@ 2 2 -7.118100421642616
@@ 2 3 -7.065004463846515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660083 |
| 2 1 | 2 1 | 2 | | -0.592553 |
| 2 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.634348 |
| 2 1 | 2 1 | 2 | | 0.602974 |
| 2 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7332 %
Double Excitation Contribution : 15.2668 %
||T1||/||T2|| : 2.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.902562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184101
Printed all double excitations greater than 0.078145
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= 0.261565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120424 3.276899
2 0.208469 5.672726
3 0.261565 7.117541
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 -7.065004463846515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660083 |
| 2 1 | 2 1 | 2 | | -0.592553 |
| 2 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.634348 |
| 2 1 | 2 1 | 2 | | 0.602974 |
| 2 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7332 %
Double Excitation Contribution : 15.2668 %
||T1||/||T2|| : 2.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.902562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184101
Printed all double excitations greater than 0.078145
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= 0.208469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120424 3.276899
2 0.208469 5.672726
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.118100421642619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660083 |
| 2 1 | 2 1 | 2 | | -0.592553 |
| 2 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.634348 |
| 2 1 | 2 1 | 2 | | 0.602974 |
| 2 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120424 3.276899
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.206145455298538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660083 |
| 2 1 | 2 1 | 2 | | -0.592553 |
| 2 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 2 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.253025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0914391223 2.4881850875
2 0.2008828948 5.4663016316
3 0.2530250393 6.8851615600
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.235130157160557
@@ 2 2 -7.125686384616433
@@ 2 3 -7.073544240082524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.589857 |
| 2 1 | 2 1 | 2 | | 0.666987 |
| 2 1 | 3 1 | 3 | | 0.225174 |
| 2 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.765267 |
| 2 1 | 2 1 | 2 | | 0.486144 |
| 2 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1496 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8504 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.287830 |
| 2 1 | 3 1 | 3 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
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= 0.253025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091439 2.488185
2 0.200883 5.466302
3 0.253025 6.885162
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 -7.073544240082524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.589857 |
| 2 1 | 2 1 | 2 | | 0.666987 |
| 2 1 | 3 1 | 3 | | 0.225174 |
| 2 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.765267 |
| 2 1 | 2 1 | 2 | | 0.486144 |
| 2 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1496 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8504 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.287830 |
| 2 1 | 3 1 | 3 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 |
| 2 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
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= 0.200883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091439 2.488185
2 0.200883 5.466302
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.125686384616434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.589857 |
| 2 1 | 2 1 | 2 | | 0.666987 |
| 2 1 | 3 1 | 3 | | 0.225174 |
| 2 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.765267 |
| 2 1 | 2 1 | 2 | | 0.486144 |
| 2 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091439 2.488185
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.235130157160558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.589857 |
| 2 1 | 2 1 | 2 | | 0.666987 |
| 2 1 | 3 1 | 3 | | 0.225174 |
| 2 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.261565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204238241 3.2768989461
2 0.2084688578 5.6727261847
3 0.2615648156 7.1175406922
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.206145455298537
@@ 3 2 -7.118100421642620
@@ 3 3 -7.065004463846523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660083 |
| 3 1 | 2 1 | 2 | | -0.592553 |
| 3 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.634348 |
| 3 1 | 2 1 | 2 | | 0.602974 |
| 3 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7332 %
Double Excitation Contribution : 15.2668 %
||T1||/||T2|| : 2.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.902562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184101
Printed all double excitations greater than 0.078145
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= 0.261565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120424 3.276899
2 0.208469 5.672726
3 0.261565 7.117541
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 -7.065004463846524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660083 |
| 3 1 | 2 1 | 2 | | -0.592553 |
| 3 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.634348 |
| 3 1 | 2 1 | 2 | | 0.602974 |
| 3 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7332 %
Double Excitation Contribution : 15.2668 %
||T1||/||T2|| : 2.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.902562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.192715 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.115963 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.116620 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105878 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | 93 | 0.146933 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.092089 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.142293 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184101
Printed all double excitations greater than 0.078145
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= 0.208469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120424 3.276899
2 0.208469 5.672726
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.118100421642620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660083 |
| 3 1 | 2 1 | 2 | | -0.592553 |
| 3 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.634348 |
| 3 1 | 2 1 | 2 | | 0.602974 |
| 3 1 | 4 1 | 4 | | -0.294738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135032 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.085916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079637 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.097925 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.105352 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.130370 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | 0.087886 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | 0.095220 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120424 3.276899
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.206145455298537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4352 %
Double Excitation Contribution : 15.5648 %
||T1||/||T2|| : 2.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660083 |
| 3 1 | 2 1 | 2 | | -0.592553 |
| 3 1 | 4 1 | 4 | | 0.203112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.150845 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090973 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079740 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.106269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.091511 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.142327 |
| 3 1 1 1 | 22 2 1 1 | 22 2 | 46 | -0.086680 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 49 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.183777
Printed all double excitations greater than 0.078904
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.253025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0914391223 2.4881850875
2 0.2008828948 5.4663016316
3 0.2530250393 6.8851615600
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.235130157160560
@@ 3 2 -7.125686384616434
@@ 3 3 -7.073544240082524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.589857 |
| 3 1 | 2 1 | 2 | | 0.666987 |
| 3 1 | 3 1 | 3 | | 0.225174 |
| 3 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.765267 |
| 3 1 | 2 1 | 2 | | 0.486144 |
| 3 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1496 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8504 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.287830 |
| 3 1 | 3 1 | 3 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
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= 0.253025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091439 2.488185
2 0.200883 5.466302
3 0.253025 6.885162
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 -7.073544240082525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.589857 |
| 3 1 | 2 1 | 2 | | 0.666987 |
| 3 1 | 3 1 | 3 | | 0.225174 |
| 3 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.765267 |
| 3 1 | 2 1 | 2 | | 0.486144 |
| 3 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1496 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8504 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.287830 |
| 3 1 | 3 1 | 3 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.102504 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.062029 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051615 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.047443 |
| 3 1 1 1 | 21 4 1 1 | 21 4 | (-) 93 | -0.068262 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.064965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
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= 0.200883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091439 2.488185
2 0.200883 5.466302
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.125686384616434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.589857 |
| 3 1 | 2 1 | 2 | | 0.666987 |
| 3 1 | 3 1 | 3 | | 0.225174 |
| 3 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution (+/-): 0.0000 % / 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.765267 |
| 3 1 | 2 1 | 2 | | 0.486144 |
| 3 1 | 4 1 | 4 | | -0.336259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.089393 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056871 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.049397 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046021 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.068001 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.065104 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091439 2.488185
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.235130157160559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0067 %
||T1||/||T2|| : 6.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.589857 |
| 3 1 | 2 1 | 2 | | 0.666987 |
| 3 1 | 3 1 | 3 | | 0.225174 |
| 3 1 | 4 1 | 4 | | -0.335078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051212 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029024 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029758 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028478 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.034965 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.034131 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.050746 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029368 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 49 | -0.032550 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.490697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2533011702 6.8926754643
2 0.3596295624 9.7860181970
3 0.4906974312 13.3525563320
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.073268109172404
@@ 4 2 -6.966939716969069
@@ 4 3 -6.835871848184595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7623 %
Double Excitation Contribution : 16.2377 %
||T1||/||T2|| : 2.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.901722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.183044
Printed all double excitations greater than 0.080592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1892 %
Double Excitation Contribution : 94.8108 %
||T1||/||T2|| : 0.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.140146 |
| 4 1 | 2 1 | 2 | | 0.105287 |
| 4 1 | 3 1 | 3 | | -0.130216 |
| 4 1 | 4 1 | 4 | | -0.053921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8314
Printed all single excitations greater than 0.045560
Printed all double excitations greater than 0.194742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5257 %
Double Excitation Contribution : 76.4743 %
||T1||/||T2|| : 0.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.100773 |
| 4 1 | 2 1 | 2 | | -0.381099 |
| 4 1 | 3 1 | 3 | | 0.273837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.395422 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.257325 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207580 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.257332 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.247726 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.222546 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207586 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.222545 |
| 3 2 1 1 | 4 4 1 1 | 4 4 | 76 | -0.181204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8936
Printed all single excitations greater than 0.097007
Printed all double excitations greater than 0.174899
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= 0.490697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253301 6.892675
2 0.359630 9.786018
3 0.490697 13.352556
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.835871848184595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7623 %
Double Excitation Contribution : 16.2377 %
||T1||/||T2|| : 2.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.901722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.183044
Printed all double excitations greater than 0.080592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1892 %
Double Excitation Contribution : 94.8108 %
||T1||/||T2|| : 0.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.140146 |
| 4 1 | 2 1 | 2 | | 0.105287 |
| 4 1 | 3 1 | 3 | | -0.130216 |
| 4 1 | 4 1 | 4 | | -0.053921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8314
Printed all single excitations greater than 0.045560
Printed all double excitations greater than 0.194742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5257 %
Double Excitation Contribution : 76.4743 %
||T1||/||T2|| : 0.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.100773 |
| 4 1 | 2 1 | 2 | | -0.381099 |
| 4 1 | 3 1 | 3 | | 0.273837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.395422 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.257325 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207580 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.257332 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.247726 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.222546 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207586 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.222545 |
| 3 2 1 1 | 4 4 1 1 | 4 4 | 76 | -0.181204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8936
Printed all single excitations greater than 0.097007
Printed all double excitations greater than 0.174899
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= 0.359630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253301 6.892675
2 0.359630 9.786018
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -6.966939716969067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7623 %
Double Excitation Contribution : 16.2377 %
||T1||/||T2|| : 2.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.901722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.183044
Printed all double excitations greater than 0.080592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1892 %
Double Excitation Contribution : 94.8108 %
||T1||/||T2|| : 0.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.140146 |
| 4 1 | 2 1 | 2 | | 0.105287 |
| 4 1 | 3 1 | 3 | | -0.130216 |
| 4 1 | 4 1 | 4 | | -0.053921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.228041 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.314878 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.215997 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.314878 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.409371 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.254448 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.215996 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.254448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8314
Printed all single excitations greater than 0.045560
Printed all double excitations greater than 0.194742
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253301 6.892675
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.073268109172407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7623 %
Double Excitation Contribution : 16.2377 %
||T1||/||T2|| : 2.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.901722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.185340 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.108897 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.106421 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101678 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | 581 | 0.132612 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.128239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.183044
Printed all double excitations greater than 0.080592
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.481273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550567822 6.9404480959
2 0.3503689953 9.5340253452
3 0.4812729030 13.0961018742
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.071512497209469
@@ 4 2 -6.976200284156065
@@ 4 3 -6.845296376385997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1252 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8748 %
||T1||/||T2|| : 4.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.234405 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8412
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 : 13.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3234 %
Double Excitation Contribution (+/-): 0.0000 % / 97.6766 %
||T1||/||T2|| : 0.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.035716 |
| 4 1 | 2 1 | 2 | | -0.143801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.436396 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.419781 |
| 3 2 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.210977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.436372 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.419754 |
| 3 2 1 1 | 1 8 1 1 | 1 8 | (-) 169 | 0.210968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.030485
Printed all double excitations greater than 0.197663
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= 0.481273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255057 6.940448
2 0.350369 9.534025
3 0.481273 13.096102
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.845296376385998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1252 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8748 %
||T1||/||T2|| : 4.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.234405 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8412
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 : 13.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3234 %
Double Excitation Contribution (+/-): 0.0000 % / 97.6766 %
||T1||/||T2|| : 0.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.035716 |
| 4 1 | 2 1 | 2 | | -0.143801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.436396 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.419781 |
| 3 2 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.210977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.436372 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.419754 |
| 3 2 1 1 | 1 8 1 1 | 1 8 | (-) 169 | 0.210968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.030485
Printed all double excitations greater than 0.197663
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= 0.350369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255057 6.940448
2 0.350369 9.534025
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -6.976200284156065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1252 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8748 %
||T1||/||T2|| : 4.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.234405 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.326934 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.225861 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | -0.326939 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | 0.432455 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | -0.273796 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | 0.225860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | -0.273799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8412
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= 0.255057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255057 6.940448
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.071512497209469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1252 %
Double Excitation Contribution (+/-): 0.0000 % / 3.8748 %
||T1||/||T2|| : 4.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.101572 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.060498 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.057366 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053981 |
| 4 1 1 1 | 5 1 1 1 | 5 1 | (-) 581 | -0.073155 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.040329 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.069725 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039369
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.2842876898
Total MP2 energy: -7.3148737650
Total CC2 energy: -7.3149538697
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0735738 | 2.00204 | 16147.578 | 97.06 |
| ^1A1 | 2 | 0.1940878 | 5.28140 | 42597.354 | 95.10 |
| ^1A1 | 3 | 0.2045536 | 5.56619 | 44894.328 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0446574 | 1.21519 | 9801.165 | 99.68 |
| ^3A1 | 2 | 0.1805108 | 4.91195 | 39617.541 | 99.15 |
| ^3A1 | 3 | 0.1953777 | 5.31650 | 42880.450 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1313062 | 3.57302 | 28818.384 | 95.36 |
| ^1B1 | 2 | 0.2158098 | 5.87248 | 47364.777 | 94.89 |
| ^1B1 | 3 | 0.2725853 | 7.41742 | 59825.562 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0917589 | 2.49689 | 20138.758 | 99.63 |
| ^3B1 | 2 | 0.2079199 | 5.65779 | 45633.136 | 98.73 |
| ^3B1 | 3 | 0.2624785 | 7.14240 | 57607.369 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1313062 | 3.57302 | 28818.384 | 95.36 |
| ^1B2 | 2 | 0.2158098 | 5.87248 | 47364.777 | 94.89 |
| ^1B2 | 3 | 0.2725853 | 7.41742 | 59825.562 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0917589 | 2.49689 | 20138.758 | 99.63 |
| ^3B2 | 2 | 0.2079199 | 5.65779 | 45633.136 | 98.73 |
| ^3B2 | 3 | 0.2624785 | 7.14240 | 57607.369 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2644212 | 7.19527 | 58033.743 | 94.61 |
| ^1A2 | 2 | 0.5137180 | 13.97898 | 112748.073 | 93.48 |
| ^1A2 | 3 | 0.5442148 | 14.80884 | 119441.348 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2654594 | 7.22352 | 58261.597 | 99.05 |
| ^3A2 | 2 | 0.5148330 | 14.00932 | 112992.777 | 99.11 |
| ^3A2 | 3 | 0.5432567 | 14.78277 | 119231.055 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2413800904
2 ^1A1 -7.1208660399
3 ^1A1 -7.1104002607
1 ^3A1 -7.2702964770
2 ^3A1 -7.1344430706
3 ^3A1 -7.1195761641
1 ^1B1 -7.1836476509
2 ^1B1 -7.0991440630
3 ^1B1 -7.0423685488
1 ^3B1 -7.2231949356
2 ^3B1 -7.1070340006
3 ^3B1 -7.0524753822
1 ^1B2 -7.1836476509
2 ^1B2 -7.0991440630
3 ^1B2 -7.0423685488
1 ^3B2 -7.2231949356
2 ^3B2 -7.1070340006
3 ^3B2 -7.0524753822
1 ^1A2 -7.0505326780
2 ^1A2 -6.8012358450
3 ^1A2 -6.7707390413
1 ^3A2 -7.0494944987
2 ^3A2 -6.8001208901
3 ^3A2 -6.7716972035
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3149538697
Total CCSD energy: -7.3265692709
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0660574 | 1.79751 | 14497.917 | 87.72 |
| ^1A1 | 2 | 0.1865230 | 5.07555 | 40937.057 | 86.83 |
| ^1A1 | 3 | 0.1959576 | 5.33228 | 43007.723 | 86.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0477426 | 1.29914 | 10478.279 | 99.06 |
| ^3A1 | 2 | 0.1743709 | 4.74487 | 38269.999 | 96.61 |
| ^3A1 | 3 | 0.1883029 | 5.12398 | 41327.707 | 96.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1204238 | 3.27690 | 26429.972 | 84.44 |
| ^1B1 | 2 | 0.2084688 | 5.67273 | 45753.624 | 85.72 |
| ^1B1 | 3 | 0.2615648 | 7.11754 | 57406.839 | 84.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0914391 | 2.48818 | 20068.565 | 97.99 |
| ^3B1 | 2 | 0.2008829 | 5.46630 | 44088.696 | 96.20 |
| ^3B1 | 3 | 0.2530250 | 6.88516 | 55532.574 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1204238 | 3.27690 | 26429.972 | 84.44 |
| ^1B2 | 2 | 0.2084688 | 5.67273 | 45753.624 | 85.72 |
| ^1B2 | 3 | 0.2615648 | 7.11754 | 57406.839 | 84.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0914391 | 2.48818 | 20068.565 | 97.99 |
| ^3B2 | 2 | 0.2008829 | 5.46630 | 44088.696 | 96.20 |
| ^3B2 | 3 | 0.2530250 | 6.88516 | 55532.574 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2533012 | 6.89268 | 55593.179 | 83.76 |
| ^1A2 | 2 | 0.3596296 | 9.78602 | 78929.563 | 5.19 |
| ^1A2 | 3 | 0.4906974 | 13.35256 | 107695.635 | 23.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2550568 | 6.94045 | 55978.490 | 96.13 |
| ^3A2 | 2 | 0.3503690 | 9.53403 | 76897.103 | 0.00 |
| ^3A2 | 3 | 0.4812729 | 13.09610 | 105627.190 | 2.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2605118978
2 ^1A1 -7.1400463113
3 ^1A1 -7.1306116654
1 ^3A1 -7.2788267184
2 ^3A1 -7.1521983251
3 ^3A1 -7.1382663792
1 ^1B1 -7.2061454549
2 ^1B1 -7.1181004210
3 ^1B1 -7.0650044632
1 ^3B1 -7.2351301583
2 ^3B1 -7.1256863871
3 ^3B1 -7.0735442423
1 ^1B2 -7.2061454549
2 ^1B2 -7.1181004210
3 ^1B2 -7.0650044632
1 ^3B2 -7.2351301583
2 ^3B2 -7.1256863871
3 ^3B2 -7.0735442423
1 ^1A2 -7.0732681085
2 ^1A2 -6.9669397169
3 ^1A2 -6.8358718480
1 ^3A2 -7.0715124995
2 ^3A2 -6.9762002842
3 ^3A2 -6.8452963764
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3265692709
Total CC3 energy: -7.3265692794
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0660574 | 1.79751 | 14497.920 | 87.72 |
| ^1A1 | 2 | 0.1865230 | 5.07555 | 40937.059 | 86.83 |
| ^1A1 | 3 | 0.1959576 | 5.33228 | 43007.725 | 86.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0477426 | 1.29914 | 10478.281 | 99.06 |
| ^3A1 | 2 | 0.1743710 | 4.74488 | 38270.001 | 96.61 |
| ^3A1 | 3 | 0.1883029 | 5.12398 | 41327.710 | 96.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1204238 | 3.27690 | 26429.974 | 84.44 |
| ^1B1 | 2 | 0.2084689 | 5.67273 | 45753.625 | 85.72 |
| ^1B1 | 3 | 0.2615648 | 7.11754 | 57406.841 | 84.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0914391 | 2.48819 | 20068.567 | 97.99 |
| ^3B1 | 2 | 0.2008829 | 5.46630 | 44088.699 | 96.20 |
| ^3B1 | 3 | 0.2530250 | 6.88516 | 55532.577 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1204238 | 3.27690 | 26429.974 | 84.44 |
| ^1B2 | 2 | 0.2084689 | 5.67273 | 45753.625 | 85.72 |
| ^1B2 | 3 | 0.2615648 | 7.11754 | 57406.841 | 84.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0914391 | 2.48819 | 20068.567 | 97.99 |
| ^3B2 | 2 | 0.2008829 | 5.46630 | 44088.699 | 96.20 |
| ^3B2 | 3 | 0.2530250 | 6.88516 | 55532.577 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2533012 | 6.89268 | 55593.180 | 83.76 |
| ^1A2 | 2 | 0.3596296 | 9.78602 | 78929.565 | 5.19 |
| ^1A2 | 3 | 0.4906974 | 13.35256 | 107695.637 | 23.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2550568 | 6.94045 | 55978.493 | 96.13 |
| ^3A2 | 2 | 0.3503690 | 9.53403 | 76897.105 | 0.00 |
| ^3A2 | 3 | 0.4812729 | 13.09610 | 105627.192 | 2.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2605118963
2 ^1A1 -7.1400463109
3 ^1A1 -7.1306116648
1 ^3A1 -7.2788267189
2 ^3A1 -7.1521983239
3 ^3A1 -7.1382663766
1 ^1B1 -7.2061454553
2 ^1B1 -7.1181004216
3 ^1B1 -7.0650044638
1 ^3B1 -7.2351301572
2 ^3B1 -7.1256863846
3 ^3B1 -7.0735442401
1 ^1B2 -7.2061454553
2 ^1B2 -7.1181004216
3 ^1B2 -7.0650044638
1 ^3B2 -7.2351301572
2 ^3B2 -7.1256863846
3 ^3B2 -7.0735442401
1 ^1A2 -7.0732681092
2 ^1A2 -6.9669397170
3 ^1A2 -6.8358718482
1 ^3A2 -7.0715124972
2 ^3A2 -6.9762002842
3 ^3A2 -6.8452963764
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1370.185 428.121
Date and time (Linux) : Sat Jan 18 07:34:03 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 54 seconds
Total wall time used in DALTON: 7 minutes 9 seconds
Date and time (Linux) : Sat Jan 18 07:34:03 2020
Host name : cribbar001
Reference in New Issue View Git Blame Copy Permalink