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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:21:27 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-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
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
8 : 0.00000000 0.00000000 1.11448811 Isotope 1
6 : 0.00000000 0.00000000 -1.48551189 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4855118867
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.978754 0.000000 1.000000 0.000000
IC 12.978754 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38938.95 MHz ( 1.298863 cm-1)
@ Nuclear repulsion energy : 18.461538461538 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
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 0.00283359 0.00720226 0.02402414
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.16 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: 6 2 2 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
-20.682953 -11.341883 -1.472234 -0.804846 -0.495529
-0.207457
Huckel EWMO eigenvalues for symmetry : 2
-0.676534 -0.346566
Huckel EWMO eigenvalues for symmetry : 3
-0.676534 -0.346566
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:21:27 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.463394724 1.91D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.002595
@ MULPOP C 0.68; O -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.624891270 9.20D-01 -1.61D-01 5 1 1 0
Virial theorem: -V/T = 2.014364
@ MULPOP C 0.03; O -0.03;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.660595606 3.72D-01 -3.57D-02 5 1 1 0
Virial theorem: -V/T = 2.004501
@ MULPOP C 0.37; O -0.37;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.666747912 6.01D-02 -6.15D-03 5 1 1 0
Virial theorem: -V/T = 2.008140
@ MULPOP C 0.30; O -0.30;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.667258872 2.19D-02 -5.11D-04 5 1 1 0
Virial theorem: -V/T = 2.007995
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 6 -112.667365785 1.28D-02 -1.07D-04 5 1 1 0
Virial theorem: -V/T = 2.007939
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 7 -112.667388987 1.61D-03 -2.32D-05 5 1 1 0
Virial theorem: -V/T = 2.007973
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 8 -112.667389510 2.13D-04 -5.24D-07 5 1 1 0
Virial theorem: -V/T = 2.007974
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 9 -112.667389517 1.92D-05 -7.08D-09 5 1 1 0
Virial theorem: -V/T = 2.007973
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 10 -112.667389517 3.12D-06 -4.87D-11 5 1 1 0
Virial theorem: -V/T = 2.007973
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 11 -112.667389517 5.24D-07 -6.82D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.667389517307 5.24D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66138842 -11.45839361 -1.37037825 -0.79129040 -0.56119508
0.25650117 0.28765536 0.55072887 0.66605793 0.80825783
1.00459837 1.18427973 1.30313857 1.75057783 2.28006596
2.47771636 2.71768321 2.98525249 3.20462665 3.32963730
3.65478417 4.37130909 5.05071672 5.68895754 6.09006228
2 B1 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509
1.80257093 2.12553758 2.88515688 3.11274231 3.35460996
3.72736488 3.90969282 5.53814322 6.15785248 7.03870308
7.37431108
3 B2 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509
1.80257093 2.12553758 2.88515688 3.11274231 3.35460996
3.72736488 3.90969282 5.53814322 6.15785248 7.03870308
7.37431108
4 A2 0.80825783 1.75057783 2.98525249 3.20462665 5.68895754
6.72659416
E(LUMO) : 0.05627977 au (symmetry 3)
- E(HOMO) : -0.54875351 au (symmetry 2)
------------------------------------------
gap : 0.60503328 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.395 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.667389517307
@ Nuclear repulsion: 18.461538461538
@ Electronic energy: -131.128927978845
@ Final gradient norm: 0.000000523857
Date and time (Linux) : Wed Oct 9 15:21:27 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0009 0.9970 -0.0146 -0.0049 0.0099 0.0294 0.0078
2 C :s 0.0031 -0.0123 0.3115 0.7694 0.4960 0.1474 -0.4203
3 C :s -0.0008 0.0037 0.0002 0.0236 -0.0042 -0.3207 -0.8572
4 C :s 0.0005 -0.0009 -0.0712 -0.1361 0.1681 2.8327 3.4433
5 C :pz -0.0006 0.0073 0.2285 0.0432 -0.7072 0.2486 0.0189
6 C :pz 0.0029 -0.0075 -0.0373 -0.0018 0.0532 0.0374 0.3460
7 C :pz 0.0013 -0.0026 -0.0641 -0.0464 0.1333 1.7337 -0.7513
8 C :dxx -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085
9 C :dyy -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085
10 C :dzz 0.0002 0.0012 0.0113 0.0077 -0.0126 -0.0574 -0.0885
11 C :dxx -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350
12 C :dyy -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350
13 C :dzz 0.0008 0.0012 0.0107 0.0157 -0.0149 -0.0885 -0.6798
14 C :fxxz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239
15 C :fyyz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239
16 C :fzzz 0.0001 0.0002 0.0036 0.0011 -0.0019 0.0245 -0.0234
17 O :s 0.9955 0.0002 -0.0081 -0.0020 0.0008 0.0342 0.0031
18 O :s -0.0164 0.0015 0.8481 -0.4272 0.0632 -0.2025 0.0488
19 O :s 0.0056 -0.0004 0.0006 -0.0051 0.0015 0.1631 -0.0167
20 O :s -0.0029 0.0020 -0.0561 -0.0941 0.0458 -2.6227 0.3474
21 O :pz -0.0046 -0.0004 -0.1324 -0.5257 0.5678 0.1928 -0.1629
22 O :pz 0.0054 -0.0012 0.0017 0.0258 -0.0240 -0.0104 -0.0109
23 O :pz 0.0027 -0.0008 0.0292 0.0404 0.0070 0.8408 -0.2328
24 O :dxx 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008
25 O :dyy 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008
26 O :dzz 0.0014 -0.0000 0.0041 0.0039 -0.0042 0.0162 -0.0038
27 O :dxx 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081
28 O :dyy 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081
29 O :dzz 0.0018 -0.0000 0.0094 0.0105 -0.0140 0.0719 -0.0327
Orbital 8 9 10 11 12 13 14
1 C :s -0.0419 0.1465 0.0000 -0.0320 0.4980 -0.2790 0.0000
2 C :s -0.5020 0.5038 0.0000 -0.0228 2.7209 -1.4195 0.0000
3 C :s -0.1940 0.2173 -0.0000 -0.2403 -1.2273 0.7260 -0.0000
4 C :s 1.2710 -0.4762 0.0000 -2.6314 2.8431 -0.1746 -0.0000
5 C :pz -0.7323 -0.2642 -0.0000 0.1532 0.3477 1.2705 0.0000
6 C :pz -0.8214 0.9755 -0.0000 -1.0352 -0.4270 -0.6548 -0.0000
7 C :pz 1.4764 0.1687 0.0000 -1.8760 0.5738 0.8371 -0.0000
8 C :dxx -0.0222 0.0139 0.0142 -0.0239 -0.1592 0.1070 -0.0005
9 C :dyy -0.0222 0.0139 -0.0142 -0.0239 -0.1592 0.1070 0.0005
10 C :dzz -0.0142 0.0363 0.0000 -0.0154 -0.1785 0.0826 -0.0000
11 C :dxx -0.2312 0.0635 -0.4980 -0.0881 -1.2866 0.3275 -0.1360
12 C :dyy -0.2312 0.0635 0.4980 -0.0881 -1.2866 0.3275 0.1360
13 C :dzz 0.1361 0.6094 -0.0000 -0.3889 -0.6453 1.6675 -0.0000
14 C :fxxz 0.0441 -0.0501 -0.0056 0.0370 0.0265 0.0681 0.0668
15 C :fyyz 0.0441 -0.0501 0.0056 0.0370 0.0265 0.0681 -0.0668
16 C :fzzz 0.0802 -0.0102 0.0000 0.0246 0.0311 0.1275 0.0000
17 O :s 0.0138 0.0532 0.0000 -0.2047 0.0166 -0.0292 -0.0000
18 O :s 0.2932 -0.0178 0.0000 -1.0623 0.0514 -0.1876 -0.0000
19 O :s 0.1449 -0.3930 0.0000 -1.0922 0.1485 0.0094 0.0000
20 O :s -1.4372 0.4512 -0.0000 8.6806 -1.4874 -2.4436 0.0000
21 O :pz -0.6111 -0.3802 -0.0000 0.0290 0.2162 0.0948 -0.0000
22 O :pz 0.2474 -0.4536 0.0000 0.5052 0.3226 1.2878 0.0000
23 O :pz -0.0519 1.7880 0.0000 -2.4745 -0.3146 0.4501 -0.0000
24 O :dxx 0.0179 -0.0511 -0.0017 -0.0832 0.0118 0.0008 -0.0068
25 O :dyy 0.0179 -0.0511 0.0017 -0.0832 0.0118 0.0008 0.0068
26 O :dzz 0.0063 -0.0275 0.0000 -0.1048 0.0131 0.0141 0.0000
27 O :dxx 0.1327 -0.2529 -0.0397 -0.8730 0.0881 0.0244 0.4931
28 O :dyy 0.1327 -0.2529 0.0397 -0.8730 0.0881 0.0244 -0.4931
29 O :dzz 0.0194 -0.3876 0.0000 -0.8694 0.1445 -0.1396 -0.0000
30 O :fxxz -0.0187 0.0336 0.0006 -0.0304 -0.0150 -0.0712 -0.0039
31 O :fyyz -0.0187 0.0336 -0.0006 -0.0304 -0.0150 -0.0712 0.0039
32 O :fzzz -0.0085 0.0407 -0.0000 -0.0305 -0.0151 -0.0594 -0.0000
Orbital 15
1 C :s -0.1932
2 C :s -0.9994
3 C :s 0.0238
5 C :pz -2.9600
6 C :pz 3.9193
7 C :pz 0.4985
8 C :dxx -0.0423
9 C :dyy -0.0423
10 C :dzz 0.0487
11 C :dxx 0.1020
12 C :dyy 0.1020
13 C :dzz 0.0998
14 C :fxxz -0.1834
15 C :fyyz -0.1834
16 C :fzzz -0.4054
17 O :s -0.0590
18 O :s -0.3203
19 O :s -0.1478
20 O :s 1.0122
21 O :pz -0.2786
22 O :pz 0.5869
23 O :pz -0.4050
24 O :dxx -0.0137
25 O :dyy -0.0137
27 O :dxx -0.3500
28 O :dyy -0.3500
29 O :dzz 0.5418
30 O :fxxz -0.0556
31 O :fyyz -0.0556
32 O :fzzz -0.0628
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603
2 C :px 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195
3 C :px 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023
4 C :dxz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414
5 C :dxz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595
6 C :fxxx -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
7 C :fxyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
8 C :fxzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083
9 O :px -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058
10 O :px 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987
11 O :px -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097
12 O :dxz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026
13 O :dxz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642
14 O :fxxx -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
15 O :fxyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
16 O :fxzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108
Orbital 8 9 10 11
1 C :px -0.0000 -0.1941 -0.1282 -0.3744
2 C :px 0.0000 0.4090 0.3725 4.4186
3 C :px -0.0000 0.1710 0.3288 -0.4509
4 C :dxz -0.0000 0.7434 -0.9050 -0.0147
5 C :dxz 0.0000 -0.2356 0.8281 -0.3190
6 C :fxxx -0.2039 -0.0904 -0.1208 -0.6211
7 C :fxyy 0.6118 -0.0904 -0.1208 -0.6211
8 C :fxzz -0.0000 0.2103 0.3393 -1.0498
9 O :px 0.0000 -2.3924 -1.8444 -1.5426
10 O :px -0.0000 3.6766 2.7487 2.6970
11 O :px -0.0000 0.1579 -0.2778 0.3252
12 O :dxz -0.0000 -0.0111 -0.0125 0.0404
13 O :dxz 0.0000 0.4076 0.3531 -0.4368
14 O :fxxx -0.0051 -0.2748 -0.1819 -0.1744
15 O :fxyy 0.0152 -0.2748 -0.1819 -0.1744
16 O :fxzz -0.0000 -0.2058 -0.2586 -0.2575
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603
2 C :py 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195
3 C :py 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023
4 C :dyz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414
5 C :dyz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595
6 C :fxxy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
7 C :fyyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
8 C :fyzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083
9 O :py -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058
10 O :py 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987
11 O :py -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097
12 O :dyz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026
13 O :dyz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642
14 O :fxxy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
15 O :fyyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
16 O :fyzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108
Orbital 8 9 10 11
1 C :py -0.0000 -0.1941 -0.1282 -0.3744
2 C :py -0.0000 0.4090 0.3725 4.4186
3 C :py 0.0000 0.1710 0.3288 -0.4509
4 C :dyz -0.0000 0.7434 -0.9050 -0.0147
5 C :dyz -0.0000 -0.2356 0.8281 -0.3190
6 C :fxxy 0.6118 -0.0904 -0.1208 -0.6211
7 C :fyyy -0.2039 -0.0904 -0.1208 -0.6211
8 C :fyzz -0.0000 0.2103 0.3393 -1.0498
9 O :py 0.0000 -2.3924 -1.8444 -1.5426
10 O :py -0.0000 3.6766 2.7487 2.6970
11 O :py -0.0000 0.1579 -0.2778 0.3252
12 O :dyz 0.0000 -0.0111 -0.0125 0.0404
13 O :dyz -0.0000 0.4076 0.3531 -0.4368
14 O :fxxy 0.0152 -0.2748 -0.1819 -0.1744
15 O :fyyy -0.0051 -0.2748 -0.1819 -0.1744
16 O :fyzz 0.0000 -0.2058 -0.2586 -0.2575
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0285 -0.0011 0.2410 1.1571 0.0178 -0.0213
2 C :dxy 0.9959 -0.2721 -0.0697 -0.6161 0.0772 0.0968
3 C :fxyz 0.0111 0.1337 0.9686 -0.2168 0.2479 0.1082
4 O :dxy 0.0034 -0.0136 -0.0073 0.0060 -0.1109 1.1651
5 O :dxy 0.0794 0.9862 -0.3117 0.1253 -0.0114 -0.6255
6 O :fxyz -0.0011 -0.0079 -0.0869 -0.0014 1.0075 0.1140
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:21:27 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6614
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4584
In total frozen-core per symmetry-class: 2 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 : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -113.0680222906379413
Iter. 1: Coupled cluster CC2 energy : -113.0651524241146291
Iter. 2: Coupled cluster CC2 energy : -113.0831799528925643
Iter. 3: Coupled cluster CC2 energy : -113.0954230910793825
Iter. 4: Coupled cluster CC2 energy : -113.0948970651937202
Iter. 5: Coupled cluster CC2 energy : -113.0946587020025191
Iter. 6: Coupled cluster CC2 energy : -113.0947821474874644
Iter. 7: Coupled cluster CC2 energy : -113.0947737801851076
Iter. 8: Coupled cluster CC2 energy : -113.0947652400706005
Iter. 9: Coupled cluster CC2 energy : -113.0947655417282647
Iter. 10: Coupled cluster CC2 energy : -113.0947659963209304
Iter. 11: Coupled cluster CC2 energy : -113.0947661311927988
Iter. 12: Coupled cluster CC2 energy : -113.0947662411632280
Iter. 13: Coupled cluster CC2 energy : -113.0947662489493695
CC2 energy converged to within 0.10D-07 is -113.094766248949
Final 2-norm of the CC vector function: 2.97959240D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6673895173
Total MP2 energy: -113.0680222906
Total CC2 energy: -113.0947662489
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2576978330 7.0123147436
2 0.3339864596 9.0882338724
3 0.5152338562 14.0202264188
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.837068415959521
@@ 1 2 -112.760779789373686
@@ 1 3 -112.579532392759603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4181 %
Double Excitation Contribution : 5.5819 %
||T1||/||T2|| : 4.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.673978 |
| 3 3 | 1 1 | 97 | | 0.673978 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.103956 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.050138 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.103956 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.050138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194338
Printed all double excitations greater than 0.047252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4398 %
Double Excitation Contribution : 9.5602 %
||T1||/||T2|| : 3.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.211271 |
| 1 1 | 3 3 | 57 | | -0.208248 |
| 2 2 | 1 1 | 82 | | 0.618880 |
| 3 3 | 1 1 | 97 | | 0.618880 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110224 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.182789 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.110224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190200
Printed all double excitations greater than 0.061839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1235 %
Double Excitation Contribution : 5.8765 %
||T1||/||T2|| : 4.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.902316 |
| 1 1 | 2 3 | 56 | | -0.249238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.053889 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.094977 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.094977 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.055021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.194035
Printed all double excitations greater than 0.048483
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1948473379 5.3020657731
2 0.2226561877 6.0587830710
3 0.4478665955 12.1870700052
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.899918911076583
@@ 1 2 -112.872110061219885
@@ 1 3 -112.646899653438936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5053 %
Double Excitation Contribution (+/-): 0.8900 % / 0.6047 %
||T1||/||T2|| : 8.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.683933 |
| 3 3 | 1 1 | 97 | | 0.683933 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.070991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2504 %
Double Excitation Contribution (+/-): 0.3352 % / 1.4145 %
||T1||/||T2|| : 7.4936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.685575 |
| 3 3 | 1 1 | 97 | | 0.685575 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.082769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4518 %
Double Excitation Contribution (+/-): 0.5000 % / 1.0482 %
||T1||/||T2|| : 7.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.901489 |
| 1 1 | 3 3 | 57 | | -0.366411 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.033374 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.042275 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.033374 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024886
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450566049 6.6683294293
2 0.4532800253 12.3343769224
3 0.5125585128 13.9474266223
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.849709644041056
@@ 2 2 -112.641486223676750
@@ 2 3 -112.582207736134592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4680 %
Double Excitation Contribution : 5.5320 %
||T1||/||T2|| : 4.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.945519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065049 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117174 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.098009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194389
Printed all double excitations greater than 0.047040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3217 %
Double Excitation Contribution : 10.6783 %
||T1||/||T2|| : 2.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.892999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.067592 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.074542 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.182280 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.145201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.189020
Printed all double excitations greater than 0.065355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8822 %
Double Excitation Contribution : 6.1178 %
||T1||/||T2|| : 3.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.927952 |
| 1 2 | 3 1 | 48 | | -0.212367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.129277 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.053475 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.107628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1861405460 5.0651419147
2 0.3718767160 10.1192801970
3 0.4826125090 13.1325544082
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.908625702931715
@@ 2 2 -112.722889532978499
@@ 2 3 -112.612153739903761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8589 %
Double Excitation Contribution (+/-): 0.3330 % / 0.8082 %
||T1||/||T2|| : 9.3076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031429 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031663 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3417 %
Double Excitation Contribution (+/-): 0.7233 % / 1.9350 %
||T1||/||T2|| : 6.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.950340 |
| 2 1 | 2 2 | 17 | | 0.208478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035786 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.050872 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.049397 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.065392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2753 %
Double Excitation Contribution (+/-): 0.4637 % / 1.2610 %
||T1||/||T2|| : 7.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.926575 |
| 1 2 | 3 1 | 48 | | -0.309061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.057503 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.044454 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.051045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026265
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450566049 6.6683294293
2 0.4532800253 12.3343769224
3 0.5125585128 13.9474266223
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.849709644041056
@@ 3 2 -112.641486223676750
@@ 3 3 -112.582207736134592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4680 %
Double Excitation Contribution : 5.5320 %
||T1||/||T2|| : 4.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.945519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065049 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.098009 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194389
Printed all double excitations greater than 0.047040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3217 %
Double Excitation Contribution : 10.6783 %
||T1||/||T2|| : 2.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.892999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.067592 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.074542 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.145201 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.182280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.189020
Printed all double excitations greater than 0.065355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8822 %
Double Excitation Contribution : 6.1178 %
||T1||/||T2|| : 3.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.927952 |
| 1 3 | 3 1 | 54 | | -0.212367 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.107628 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.129277 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.053475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049468
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1861405460 5.0651419147
2 0.3718767160 10.1192801970
3 0.4826125090 13.1325544082
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.908625702931715
@@ 3 2 -112.722889532978499
@@ 3 3 -112.612153739903761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8589 %
Double Excitation Contribution (+/-): 0.3330 % / 0.8082 %
||T1||/||T2|| : 9.3076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041387 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031429 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3417 %
Double Excitation Contribution (+/-): 0.7233 % / 1.9350 %
||T1||/||T2|| : 6.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.950340 |
| 3 1 | 2 2 | 17 | | 0.208478 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035786 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.065392 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.050872 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.049397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2753 %
Double Excitation Contribution (+/-): 0.4637 % / 1.2610 %
||T1||/||T2|| : 7.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.926575 |
| 1 3 | 3 1 | 54 | | -0.309061 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.051045 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.057503 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.044454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026265
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2463868889 6.7045282988
2 0.2576980010 7.0123193164
3 0.6391950404 17.3933818285
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.848379360026726
@@ 4 2 -112.837068247911276
@@ 4 3 -112.455571208584189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4304 %
Double Excitation Contribution : 6.5696 %
||T1||/||T2|| : 3.7712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.669964 |
| 3 2 | 1 1 | 19 | | -0.669911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.092565 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092570 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.092567 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.092562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193319
Printed all double excitations greater than 0.051262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2542 %
Double Excitation Contribution : 7.7458 %
||T1||/||T2|| : 3.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.666196 |
| 3 2 | 1 1 | 19 | | 0.666224 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.106455 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099053 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.106450 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192098
Printed all double excitations greater than 0.055663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4192 %
Double Excitation Contribution : 9.5808 %
||T1||/||T2|| : 3.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.656203 |
| 3 2 | 2 1 | 20 | | 0.656325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.117309 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.122051 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.122031 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.117327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.190178
Printed all double excitations greater than 0.061906
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226550808 6.0587529502
2 0.2446231073 6.6565333587
3 0.6395015611 17.4017226821
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.872111168141757
@@ 4 2 -112.850143141673470
@@ 4 3 -112.455264687844974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2503 %
Double Excitation Contribution (+/-): 0.3352 % / 1.4145 %
||T1||/||T2|| : 7.4935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.685578 |
| 3 2 | 1 1 | 19 | | 0.685573 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043271 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039496 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.043271 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.039497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8507 %
Double Excitation Contribution (+/-): 0.3710 % / 1.7783 %
||T1||/||T2|| : 6.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.685692 |
| 3 2 | 1 1 | 19 | | 0.685704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051042 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.043451 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.051038 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9150 %
Double Excitation Contribution (+/-): 0.7901 % / 2.2948 %
||T1||/||T2|| : 5.6049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.680364 |
| 3 2 | 2 1 | 20 | | 0.680375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.042710 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.058003 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.042710 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.060462 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.060460 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.058005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035128
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.0947662489493695
Iter. 1: Coupled cluster CCSD energy : -113.0304599861113246
Iter. 2: Coupled cluster CCSD energy : -113.0511747584756819
Iter. 3: Coupled cluster CCSD energy : -113.0577711896500830
Iter. 4: Coupled cluster CCSD energy : -113.0580028164043824
Iter. 5: Coupled cluster CCSD energy : -113.0578855376148368
Iter. 6: Coupled cluster CCSD energy : -113.0576938919417103
Iter. 7: Coupled cluster CCSD energy : -113.0576136823856785
Iter. 8: Coupled cluster CCSD energy : -113.0576100460694562
Iter. 9: Coupled cluster CCSD energy : -113.0576043166586544
Iter. 10: Coupled cluster CCSD energy : -113.0576058011743328
Iter. 11: Coupled cluster CCSD energy : -113.0576047744871602
Iter. 12: Coupled cluster CCSD energy : -113.0576047194016951
Iter. 13: Coupled cluster CCSD energy : -113.0576046686512086
Iter. 14: Coupled cluster CCSD energy : -113.0576046740638674
CCSD energy converged to within 0.10D-07 is -113.057604674064
Final 2-norm of the CC vector function: 2.38804470D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.0947662489
Total CCSD energy: -113.0576046741
+--------------------------------------------+
! 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: 13665
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 0.2248774434 6.1192265115
2 0.3599494834 9.7947236877
3 0.5279325893 14.3657765247
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.832727230699788
@@ 1 2 -112.697655190709341
@@ 1 3 -112.529672084751908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6993 %
Double Excitation Contribution : 7.3007 %
||T1||/||T2|| : 3.5633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.667501 |
| 3 3 | 1 1 | 97 | | 0.667501 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.124327 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054349 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.124327 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9663 %
Double Excitation Contribution : 8.0337 %
||T1||/||T2|| : 3.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.273311 |
| 1 1 | 3 3 | 57 | | -0.259580 |
| 2 2 | 1 1 | 82 | | 0.602631 |
| 3 3 | 1 1 | 97 | | 0.602631 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.111835 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.114283 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.111835 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.070327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8245 %
Double Excitation Contribution : 8.1755 %
||T1||/||T2|| : 3.3514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.854993 |
| 1 1 | 2 3 | 56 | | -0.274644 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.081062 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.081062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.191650
Printed all double excitations greater than 0.057186
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.1675375491 4.5589286173
2 0.1969305733 5.3587534924
3 0.4462347933 12.1426664079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.890067124996648
@@ 1 2 -112.860674100777871
@@ 1 3 -112.611369880778184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6417 %
Double Excitation Contribution (+/-): 0.6744 % / 0.6839 %
||T1||/||T2|| : 8.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.684139 |
| 3 3 | 1 1 | 97 | | 0.684139 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.059536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2754 %
Double Excitation Contribution (+/-): 0.2144 % / 1.5102 %
||T1||/||T2|| : 7.5488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.685624 |
| 3 3 | 1 1 | 97 | | 0.685624 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.083108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2388 %
Double Excitation Contribution (+/-): 0.2847 % / 1.4765 %
||T1||/||T2|| : 7.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.875210 |
| 1 1 | 3 3 | 57 | | -0.406703 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038500 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026542
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2375854900 6.4650300498
2 0.4328682918 11.7789453998
3 0.4956412097 13.4870833874
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.820019184113335
@@ 2 2 -112.624736382289356
@@ 2 3 -112.561963464364396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4770 %
Double Excitation Contribution : 5.5230 %
||T1||/||T2|| : 4.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.944815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065228 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.110381 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1292 %
Double Excitation Contribution : 27.8708 %
||T1||/||T2|| : 1.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.194525 |
| 2 1 | 1 2 | 16 | | 0.798686 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.370099 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.170967 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.207623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.169858
Printed all double excitations greater than 0.105586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0887 %
Double Excitation Contribution : 8.9113 %
||T1||/||T2|| : 3.1971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.893951 |
| 1 2 | 3 1 | 48 | | -0.273468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.135512 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.081438 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066457 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.075291 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.082897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190881
Printed all double excitations greater than 0.059704
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1750407215 4.7631003240
2 0.3653831259 9.9425806219
3 0.4586915464 12.4816319040
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.882563952604983
@@ 2 2 -112.692221548192748
@@ 2 3 -112.598913127624385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.2141 % / 1.0148 %
||T1||/||T2|| : 8.9653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.961179 |
| 2 1 | 2 3 | 32 | | -0.208263 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024174 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039697 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.023081 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.025943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6070 %
Double Excitation Contribution (+/-): 0.3956 % / 2.9974 %
||T1||/||T2|| : 5.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.942449 |
| 2 1 | 2 2 | 17 | | 0.205084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042542 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.038595 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.043538 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.093156 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.076760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution (+/-): 0.3681 % / 2.6731 %
||T1||/||T2|| : 5.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.887070 |
| 1 2 | 3 1 | 48 | | -0.372009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.044569 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.063297 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.041600 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.063507 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.057713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2375854900 6.4650300498
2 0.4328682918 11.7789453998
3 0.4956412097 13.4870833874
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.820019184113335
@@ 3 2 -112.624736382289356
@@ 3 3 -112.561963464364382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4770 %
Double Excitation Contribution : 5.5230 %
||T1||/||T2|| : 4.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.944815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065228 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075195 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.110381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1292 %
Double Excitation Contribution : 27.8708 %
||T1||/||T2|| : 1.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.194525 |
| 3 1 | 1 2 | 16 | | 0.798686 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.170967 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.370099 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.207623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.169858
Printed all double excitations greater than 0.105586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0887 %
Double Excitation Contribution : 8.9113 %
||T1||/||T2|| : 3.1971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.893951 |
| 1 3 | 3 1 | 54 | | -0.273468 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.081438 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066457 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.135512 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.082897 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.075291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190881
Printed all double excitations greater than 0.059704
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1750407215 4.7631003240
2 0.3653831259 9.9425806219
3 0.4586915464 12.4816319040
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.882563952604997
@@ 3 2 -112.692221548192748
@@ 3 3 -112.598913127624385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.2141 % / 1.0148 %
||T1||/||T2|| : 8.9653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.961179 |
| 3 1 | 2 3 | 32 | | -0.208263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039697 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.023081 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024174 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.025943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6070 %
Double Excitation Contribution (+/-): 0.3956 % / 2.9974 %
||T1||/||T2|| : 5.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.942449 |
| 3 1 | 2 2 | 17 | | 0.205084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.038595 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042542 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.093156 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.043538 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.076760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution (+/-): 0.3681 % / 2.6731 %
||T1||/||T2|| : 5.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.887070 |
| 1 3 | 3 1 | 54 | | -0.372009 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.044569 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.041600 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.063507 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.063297 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.057713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.2209788573 6.0131405869
2 0.2248774568 6.1192268760
3 0.5883544229 16.0099382526
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.836625816813836
@@ 4 2 -112.832727217305575
@@ 4 3 -112.469250251183198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5063 %
Double Excitation Contribution : 7.4937 %
||T1||/||T2|| : 3.5135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.666538 |
| 3 2 | 1 1 | 19 | | -0.666538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.102575 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.102575 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.102575 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.102575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192360
Printed all double excitations greater than 0.054749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7329 %
Double Excitation Contribution : 10.2671 %
||T1||/||T2|| : 2.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.656736 |
| 3 2 | 1 1 | 19 | | 0.656736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128450 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.116199 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128450 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.116199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189455
Printed all double excitations greater than 0.064085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0052 %
Double Excitation Contribution : 97.9948 %
||T1||/||T2|| : 0.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.029894 |
| 3 2 | 1 1 | 19 | | 0.029894 |
| 4 1 | 1 3 | 13 | | 0.130243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1186 | 0.200555 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.922361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.028321
Printed all double excitations greater than 0.197985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.1969316191 5.3587819498
2 0.2143669324 5.8332209581
3 0.5445849727 14.8189109276
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.860673054986748
@@ 4 2 -112.843237741712315
@@ 4 3 -112.513019701344547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2755 %
Double Excitation Contribution (+/-): 0.2144 % / 1.5101 %
||T1||/||T2|| : 7.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.685623 |
| 3 2 | 1 1 | 19 | | 0.685623 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.046768 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036336 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.046768 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5438 %
Double Excitation Contribution (+/-): 0.2164 % / 2.2398 %
||T1||/||T2|| : 6.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.684559 |
| 3 2 | 1 1 | 19 | | 0.684559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.060212 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.043088 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.060212 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197529
Printed all double excitations greater than 0.031345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8420 %
Double Excitation Contribution (+/-): 7.3588 % / 91.7992 %
||T1||/||T2|| : 0.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.063335 |
| 3 2 | 1 1 | 19 | | 0.063335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.207151 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.246756 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.882276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.018352
Printed all double excitations greater than 0.199156
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.0576046740638674
Iter. 1: Coupled cluster CC3 energy : -113.0945589193092076
Iter. 2: Coupled cluster CC3 energy : -113.0897681614858783
Iter. 3: Coupled cluster CC3 energy : -113.0913013017818400
Iter. 4: Coupled cluster CC3 energy : -113.0920263346967118
Iter. 5: Coupled cluster CC3 energy : -113.0919897265058580
Iter. 6: Coupled cluster CC3 energy : -113.0920264529755883
Iter. 7: Coupled cluster CC3 energy : -113.0920328004244624
Iter. 8: Coupled cluster CC3 energy : -113.0920325104572299
Iter. 9: Coupled cluster CC3 energy : -113.0920325926147001
Iter. 10: Coupled cluster CC3 energy : -113.0920325167336387
Iter. 11: Coupled cluster CC3 energy : -113.0920325720643405
Iter. 12: Coupled cluster CC3 energy : -113.0920325916326590
Iter. 13: Coupled cluster CC3 energy : -113.0920326001740932
CC3 energy converged to within 0.10D-07 is -113.092032600174
Final 2-norm of the CC vector function: 7.22762970D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.0576046741
Total CC3 energy: -113.0920326002
+--------------------------------------------+
! 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: 13665
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= 0.527933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305690073 6.2741018446
2 0.3566781727 9.7057067962
3 0.5088553455 13.8466583130
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.861463592873335
@@ 1 2 -112.735354427489042
@@ 1 3 -112.583177254699109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6702 %
Double Excitation Contribution : 10.3298 %
||T1||/||T2|| : 2.9463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.656671 |
| 3 3 | 1 1 | 97 | | 0.656671 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.157509 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076577 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.157509 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.189389
Printed all double excitations greater than 0.064280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4750 %
Double Excitation Contribution : 16.5250 %
||T1||/||T2|| : 2.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.287405 |
| 1 1 | 3 3 | 57 | | -0.254199 |
| 2 2 | 1 1 | 82 | | 0.563901 |
| 3 3 | 1 1 | 97 | | 0.563901 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.168547 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.200739 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.168547 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.109404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.182729
Printed all double excitations greater than 0.081302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8662 %
Double Excitation Contribution : 22.1338 %
||T1||/||T2|| : 1.8756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.748578 |
| 1 1 | 2 3 | 56 | | -0.392961 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.104511 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.104511 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.187164 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.187164 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.143948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9096
Printed all single excitations greater than 0.176484
Printed all double excitations greater than 0.094093
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= 0.508855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230674 6.276965
2 0.356501 9.700875
3 0.509139 13.854369
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= 0.509139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230674 6.276951
2 0.356501 9.700890
3 0.509135 13.854279
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.582897184297209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7285 %
Double Excitation Contribution : 10.2715 %
||T1||/||T2|| : 2.9556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.656891 |
| 3 3 | 1 1 | 97 | | 0.656891 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.156848 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076216 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.156848 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.189450
Printed all double excitations greater than 0.064098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7395 %
Double Excitation Contribution : 16.2605 %
||T1||/||T2|| : 2.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.286452 |
| 1 1 | 3 3 | 57 | | -0.254010 |
| 2 2 | 1 1 | 82 | | 0.565409 |
| 3 3 | 1 1 | 97 | | 0.565409 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.167130 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.197735 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.167130 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.109263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.183019
Printed all double excitations greater than 0.080649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5252 %
Double Excitation Contribution : 21.4748 %
||T1||/||T2|| : 1.9122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.753723 |
| 1 1 | 2 3 | 56 | | -0.390298 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.102442 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.102442 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.181985 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.181985 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.140557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9096
Printed all single excitations greater than 0.177229
Printed all double excitations greater than 0.092682
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= 0.356501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231475 6.298757
2 0.355629 9.677169
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= 0.355629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231476 6.298794
2 0.355628 9.677120
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.736404967775783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1371 %
Double Excitation Contribution : 9.8629 %
||T1||/||T2|| : 3.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.658438 |
| 3 3 | 1 1 | 97 | | 0.658438 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.152198 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.073709 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.152198 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.073709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.189881
Printed all double excitations greater than 0.062810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3702 %
Double Excitation Contribution : 14.6298 %
||T1||/||T2|| : 2.4157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.280601 |
| 1 1 | 3 3 | 57 | | -0.252783 |
| 2 2 | 1 1 | 82 | | 0.574608 |
| 3 3 | 1 1 | 97 | | 0.574608 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.157958 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.178915 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.157958 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.107777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.184792
Printed all double excitations greater than 0.076498
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232065 6.314806
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232064 6.314782
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.859968609393704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4047 %
Double Excitation Contribution : 9.5953 %
||T1||/||T2|| : 3.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.659447 |
| 3 3 | 1 1 | 97 | | 0.659447 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.149129 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.072009 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.149129 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.072009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190163
Printed all double excitations greater than 0.061952
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.446235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808198918 4.9203595480
2 0.2072786608 5.6403392772
3 0.4354083776 11.8480646524
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.911212708396221
@@ 1 2 -112.884753939388901
@@ 1 3 -112.656624222525522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9291 %
Double Excitation Contribution (+/-): 1.2691 % / 0.8018 %
||T1||/||T2|| : 6.8767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.681970 |
| 3 3 | 1 1 | 97 | | 0.681970 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.089762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3102 %
Double Excitation Contribution (+/-): 0.2435 % / 2.4464 %
||T1||/||T2|| : 6.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.682437 |
| 3 3 | 1 1 | 97 | | 0.682437 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.116871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.032801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5410 %
Double Excitation Contribution (+/-): 0.3602 % / 2.0988 %
||T1||/||T2|| : 6.2982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.879177 |
| 1 1 | 3 3 | 57 | | -0.385405 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.045692 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.045692 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035352 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031362
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= 0.435408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180792 4.919588
2 0.207285 5.640512
3 0.435515 11.850978
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= 0.435515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180792 4.919610
2 0.207286 5.640529
3 0.435515 11.850959
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.656517855294425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9383 %
Double Excitation Contribution (+/-): 1.2605 % / 0.8012 %
||T1||/||T2|| : 6.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.682003 |
| 3 3 | 1 1 | 97 | | 0.682003 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.089374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3215 %
Double Excitation Contribution (+/-): 0.2431 % / 2.4353 %
||T1||/||T2|| : 6.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.682479 |
| 3 3 | 1 1 | 97 | | 0.682479 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.116494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5452 %
Double Excitation Contribution (+/-): 0.3594 % / 2.0955 %
||T1||/||T2|| : 6.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.879222 |
| 1 1 | 3 3 | 57 | | -0.385431 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.045623 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.045623 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035331 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031336
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= 0.207286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180357 4.907753
2 0.207475 5.645687
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= 0.207475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180358 4.907781
2 0.207476 5.645709
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.884556596490569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0922 %
Double Excitation Contribution (+/-): 1.1137 % / 0.7940 %
||T1||/||T2|| : 7.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.682569 |
| 3 3 | 1 1 | 97 | | 0.682569 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.082267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5196 %
Double Excitation Contribution (+/-): 0.2408 % / 2.2396 %
||T1||/||T2|| : 6.2702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.683225 |
| 3 3 | 1 1 | 97 | | 0.683225 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.109456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031499
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180316 4.906645
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.911716718639894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1061 %
Double Excitation Contribution (+/-): 1.1005 % / 0.7934 %
||T1||/||T2|| : 7.1973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.682617 |
| 3 3 | 1 1 | 97 | | 0.682617 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027524
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.495641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2360800530 6.4240650260
2 0.3955453323 10.7633360100
3 0.4914525251 13.3731034817
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.855952547192302
@@ 2 2 -112.696487267860263
@@ 2 3 -112.600580075065253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1813 %
Double Excitation Contribution : 7.8187 %
||T1||/||T2|| : 3.4336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072345 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.145025 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.7358 %
Double Excitation Contribution : 53.2642 %
||T1||/||T2|| : 0.9367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.656424 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.525113 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.263535 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.321960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.136727
Printed all double excitations greater than 0.145965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9300 %
Double Excitation Contribution : 41.0700 %
||T1||/||T2|| : 1.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.691832 |
| 1 2 | 3 1 | 48 | | -0.247689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.136604 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.153861 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.427185 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.313724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.153532
Printed all double excitations greater than 0.128172
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= 0.491453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236108 6.424812
2 0.395668 10.766672
3 0.491519 13.374926
Converged root to diff. -0.000067 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.600513100334908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1899 %
Double Excitation Contribution : 7.8101 %
||T1||/||T2|| : 3.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072331 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.144916 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.7857 %
Double Excitation Contribution : 53.2143 %
||T1||/||T2|| : 0.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.656752 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.524830 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.263233 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.321887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.136800
Printed all double excitations greater than 0.145896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2107 %
Double Excitation Contribution : 40.7893 %
||T1||/||T2|| : 1.2048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.693951 |
| 1 2 | 3 1 | 48 | | -0.248218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.136889 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.153511 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.425179 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.312255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.153897
Printed all double excitations greater than 0.127733
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= 0.395668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236715 6.441355
2 0.398293 10.838104
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= 0.398293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236699 6.440900
2 0.398225 10.836260
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.693807342695862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3679 %
Double Excitation Contribution : 7.6321 %
||T1||/||T2|| : 3.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072122 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.142496 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.102778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.055252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.8167 %
Double Excitation Contribution : 52.1833 %
||T1||/||T2|| : 0.9572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.663536 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.518978 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.256746 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.320395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.138299
Printed all double excitations greater than 0.144476
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237658 6.467012
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237653 6.466860
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.854379878398163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6148 %
Double Excitation Contribution : 7.3852 %
||T1||/||T2|| : 3.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.939134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071775 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.139069 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054351
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.458692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732794907 4.7151747965
2 0.3518933285 9.5755045622
3 0.4105568850 11.1718211370
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.918753109499377
@@ 2 2 -112.740139271694858
@@ 2 3 -112.681475715202339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1652 %
Double Excitation Contribution (+/-): 0.3234 % / 1.5114 %
||T1||/||T2|| : 7.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958056 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.035031 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.053855 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029894 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041619 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.029717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7000 %
Double Excitation Contribution (+/-): 1.7090 % / 9.5911 %
||T1||/||T2|| : 2.8017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.893879 |
| 2 1 | 2 2 | 17 | | 0.190828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.077630 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.113088 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.178872 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.182046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.188361
Printed all double excitations greater than 0.067231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3347 %
Double Excitation Contribution (+/-): 10.7260 % / 56.9393 %
||T1||/||T2|| : 0.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.141505 |
| 2 1 | 1 2 | 16 | | -0.496008 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.449270 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.287890 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.512483 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.166107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.113727
Printed all double excitations greater than 0.164518
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= 0.410557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173668 4.725754
2 0.352670 9.596637
3 0.412165 11.215582
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= 0.412165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173658 4.725470
2 0.352646 9.595973
3 0.412113 11.214174
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.679919274266709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1829 %
Double Excitation Contribution (+/-): 0.3202 % / 1.4970 %
||T1||/||T2|| : 7.3506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958215 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034666 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.053450 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029575 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041263 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.029556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0707 %
Double Excitation Contribution (+/-): 1.6211 % / 9.3082 %
||T1||/||T2|| : 2.8548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.896646 |
| 2 1 | 2 2 | 17 | | 0.191263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.076143 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.109801 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.175642 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.179107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.188755
Printed all double excitations greater than 0.066119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9349 %
Double Excitation Contribution (+/-): 10.8362 % / 57.2289 %
||T1||/||T2|| : 0.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.147029 |
| 2 1 | 1 2 | 16 | | -0.489418 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.448244 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.289423 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.515074 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.168737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.113022
Printed all double excitations greater than 0.165003
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= 0.352646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174114 4.737883
2 0.353539 9.620276
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= 0.353539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174110 4.737763
2 0.353542 9.620360
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.738490871418691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2031 %
Double Excitation Contribution (+/-): 0.3166 % / 1.4803 %
||T1||/||T2|| : 7.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958398 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034246 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052972 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029223 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040852 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.029367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4884 %
Double Excitation Contribution (+/-): 1.5247 % / 8.9870 %
||T1||/||T2|| : 2.9178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.899705 |
| 2 1 | 2 2 | 17 | | 0.191800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.074466 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.106084 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.172000 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.175637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.189197
Printed all double excitations greater than 0.064843
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175353 4.771587
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175348 4.771455
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.916684861025146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2582 %
Double Excitation Contribution (+/-): 0.3071 % / 1.4346 %
||T1||/||T2|| : 7.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958869 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.033154 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.051707 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.028206 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039665 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.028811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026395
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.495641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2360800530 6.4240650260
2 0.3955453323 10.7633360100
3 0.4914525251 13.3731034817
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.855952547192288
@@ 3 2 -112.696487267860263
@@ 3 3 -112.600580075065253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1813 %
Double Excitation Contribution : 7.8187 %
||T1||/||T2|| : 3.4336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072345 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105286 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.145025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.7358 %
Double Excitation Contribution : 53.2642 %
||T1||/||T2|| : 0.9367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.656424 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.263535 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.525113 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.321960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.136727
Printed all double excitations greater than 0.145965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9300 %
Double Excitation Contribution : 41.0700 %
||T1||/||T2|| : 1.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.691832 |
| 1 3 | 3 1 | 54 | | -0.247689 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.136604 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.313724 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.427185 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.153861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.153532
Printed all double excitations greater than 0.128172
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= 0.491453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236108 6.424812
2 0.395668 10.766672
3 0.491519 13.374926
Converged root to diff. -0.000067 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.600513100334908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1899 %
Double Excitation Contribution : 7.8101 %
||T1||/||T2|| : 3.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072331 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105172 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.144916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.7857 %
Double Excitation Contribution : 53.2143 %
||T1||/||T2|| : 0.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.656752 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.263233 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.524830 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.321887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.136800
Printed all double excitations greater than 0.145896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2107 %
Double Excitation Contribution : 40.7893 %
||T1||/||T2|| : 1.2048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.693951 |
| 1 3 | 3 1 | 54 | | -0.248218 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.136889 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.312255 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.425179 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.153511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.153897
Printed all double excitations greater than 0.127733
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= 0.395668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236715 6.441355
2 0.398293 10.838104
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= 0.398293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236699 6.440900
2 0.398225 10.836260
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.693807342695848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3679 %
Double Excitation Contribution : 7.6321 %
||T1||/||T2|| : 3.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072122 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.102778 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.142496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.055252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.8167 %
Double Excitation Contribution : 52.1833 %
||T1||/||T2|| : 0.9572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.663536 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.256746 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.518978 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.320395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.138299
Printed all double excitations greater than 0.144476
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237658 6.467012
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237653 6.466860
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.854379878398149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6148 %
Double Excitation Contribution : 7.3852 %
||T1||/||T2|| : 3.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.939134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071775 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099440 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.139069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054351
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.458692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732794907 4.7151747965
2 0.3518933285 9.5755045622
3 0.4105568850 11.1718211370
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.918753109499363
@@ 3 2 -112.740139271694858
@@ 3 3 -112.681475715202339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1652 %
Double Excitation Contribution (+/-): 0.3234 % / 1.5114 %
||T1||/||T2|| : 7.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.053855 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029894 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.035031 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.029717 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7000 %
Double Excitation Contribution (+/-): 1.7090 % / 9.5911 %
||T1||/||T2|| : 2.8017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.893879 |
| 3 1 | 2 2 | 17 | | 0.190828 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.077630 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.178872 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.113088 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.182046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.188361
Printed all double excitations greater than 0.067231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3347 %
Double Excitation Contribution (+/-): 10.7260 % / 56.9393 %
||T1||/||T2|| : 0.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.141505 |
| 3 1 | 1 2 | 16 | | -0.496008 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.449270 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.166107 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.287890 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.512483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.113727
Printed all double excitations greater than 0.164518
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= 0.410557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173668 4.725754
2 0.352670 9.596637
3 0.412165 11.215582
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= 0.412165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173658 4.725470
2 0.352646 9.595973
3 0.412113 11.214174
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.679919274266709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1829 %
Double Excitation Contribution (+/-): 0.3202 % / 1.4970 %
||T1||/||T2|| : 7.3506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.053450 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029575 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034666 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.029556 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0707 %
Double Excitation Contribution (+/-): 1.6211 % / 9.3082 %
||T1||/||T2|| : 2.8548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.896646 |
| 3 1 | 2 2 | 17 | | 0.191263 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.076143 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.175642 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.109801 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.179107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.188755
Printed all double excitations greater than 0.066119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9349 %
Double Excitation Contribution (+/-): 10.8362 % / 57.2289 %
||T1||/||T2|| : 0.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.147029 |
| 3 1 | 1 2 | 16 | | -0.489418 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.448244 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.168737 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.289423 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.515074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.113022
Printed all double excitations greater than 0.165003
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= 0.352646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174114 4.737883
2 0.353539 9.620276
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= 0.353539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174110 4.737763
2 0.353542 9.620360
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.738490871418691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2031 %
Double Excitation Contribution (+/-): 0.3166 % / 1.4803 %
||T1||/||T2|| : 7.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052972 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029223 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034246 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.029367 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4884 %
Double Excitation Contribution (+/-): 1.5247 % / 8.9870 %
||T1||/||T2|| : 2.9178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.899705 |
| 3 1 | 2 2 | 17 | | 0.191800 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.074466 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.172000 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.106084 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.175637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.189197
Printed all double excitations greater than 0.064843
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175353 4.771587
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175348 4.771455
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.916684861025132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2582 %
Double Excitation Contribution (+/-): 0.3071 % / 1.4346 %
||T1||/||T2|| : 7.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.051707 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.028206 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.033154 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.028811 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026395
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.588354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268623148 6.1732376118
2 0.2302132935 6.2644223796
3 0.4934569347 13.4276462400
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.865170285335964
@@ 4 2 -112.861819306677006
@@ 4 3 -112.598575665518624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7803 %
Double Excitation Contribution : 12.2197 %
||T1||/||T2|| : 2.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.649313 |
| 3 2 | 1 1 | 19 | | -0.649313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.141213 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.141213 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141213 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.141213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.187382
Printed all double excitations greater than 0.069913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8657 %
Double Excitation Contribution : 15.1343 %
||T1||/||T2|| : 2.3680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.638811 |
| 3 2 | 1 1 | 19 | | 0.638811 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.162462 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.148777 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.162462 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.148777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.184245
Printed all double excitations greater than 0.077806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2619 %
Double Excitation Contribution : 98.7381 %
||T1||/||T2|| : 0.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.040634 |
| 3 2 | 1 1 | 19 | | 0.040634 |
| 4 1 | 1 3 | 13 | | 0.090139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.927396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.022467
Printed all double excitations greater than 0.198734
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= 0.493457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227224 6.183091
2 0.230761 6.279339
3 0.497583 13.539910
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= 0.497583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227205 6.182551
2 0.230737 6.278683
3 0.497411 13.535252
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= 0.497411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227206 6.182580
2 0.230739 6.278717
3 0.497418 13.535446
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.594614104352758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2345 %
Double Excitation Contribution : 11.7655 %
||T1||/||T2|| : 2.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.651031 |
| 3 2 | 1 1 | 19 | | -0.651031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.137703 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.137703 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.137703 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.137703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.187866
Printed all double excitations greater than 0.068602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3237 %
Double Excitation Contribution : 14.6763 %
||T1||/||T2|| : 2.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.640571 |
| 3 2 | 1 1 | 19 | | 0.640571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159322 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.145728 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.159322 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.145728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.184742
Printed all double excitations greater than 0.076619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2768 %
Double Excitation Contribution : 98.7232 %
||T1||/||T2|| : 0.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.039874 |
| 3 2 | 1 1 | 19 | | 0.039874 |
| 4 1 | 1 3 | 13 | | 0.091580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1186 | 0.198837 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.927373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.022599
Printed all double excitations greater than 0.198719
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= 0.230739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228152 6.208345
2 0.232067 6.314866
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= 0.232067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228147 6.208187
2 0.232060 6.314676
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.859972507097993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1966 %
Double Excitation Contribution : 10.8034 %
||T1||/||T2|| : 2.8734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654652 |
| 3 2 | 1 1 | 19 | | -0.654652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.130058 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.130058 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.130058 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.130058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.188888
Printed all double excitations greater than 0.065737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3152 %
Double Excitation Contribution : 13.6848 %
||T1||/||T2|| : 2.5114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.644360 |
| 3 2 | 1 1 | 19 | | 0.644360 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.152384 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.139014 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.152384 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.139014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.185812
Printed all double excitations greater than 0.073986
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228164 6.208667
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.863868279089800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2025 %
Double Excitation Contribution : 10.7975 %
||T1||/||T2|| : 2.8743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654675 |
| 3 2 | 1 1 | 19 | | -0.654675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.130014 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.130014 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.130014 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.130014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.188894
Printed all double excitations greater than 0.065719
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.544585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2072574557 5.6397622571
2 0.2211811154 6.0186443119
3 0.4472222259 12.1695358156
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.884775144487747
@@ 4 2 -112.870851484745899
@@ 4 3 -112.644810374296597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1908 %
Double Excitation Contribution (+/-): 0.2444 % / 2.5648 %
||T1||/||T2|| : 5.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.681986 |
| 3 2 | 1 1 | 19 | | 0.681986 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.067688 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053295 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.067688 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2256 %
Double Excitation Contribution (+/-): 0.2608 % / 3.5136 %
||T1||/||T2|| : 5.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.680056 |
| 3 2 | 1 1 | 19 | | 0.680056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.080317 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.058720 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.080317 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.058720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3780 %
Double Excitation Contribution (+/-): 7.7543 % / 90.8677 %
||T1||/||T2|| : 0.1182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.080981 |
| 3 2 | 1 1 | 19 | | 0.080981 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.207735 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255256 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.877281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.023478
Printed all double excitations greater than 0.198617
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= 0.447222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207285 5.640503
2 0.221540 6.028422
3 0.451585 12.288266
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= 0.451585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207273 5.640173
2 0.221518 6.027823
3 0.451399 12.283180
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= 0.451399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207271 5.640141
2 0.221517 6.027797
3 0.451407 12.283399
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.640625986862716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3056 %
Double Excitation Contribution (+/-): 0.2436 % / 2.4509 %
||T1||/||T2|| : 6.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.682422 |
| 3 2 | 1 1 | 19 | | 0.682422 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065641 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051385 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.065641 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3604 %
Double Excitation Contribution (+/-): 0.2588 % / 3.3807 %
||T1||/||T2|| : 5.1455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.680571 |
| 3 2 | 1 1 | 19 | | 0.680571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.078349 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.056891 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.078349 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3434 %
Double Excitation Contribution (+/-): 7.7595 % / 90.8971 %
||T1||/||T2|| : 0.1167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.079971 |
| 3 2 | 1 1 | 19 | | 0.079971 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.209049 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255322 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.877542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.023181
Printed all double excitations greater than 0.198652
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= 0.221517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207461 5.645294
2 0.222313 6.049448
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= 0.222313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207464 5.645388
2 0.222316 6.049529
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.869716488924126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5094 %
Double Excitation Contribution (+/-): 0.2409 % / 2.2496 %
||T1||/||T2|| : 6.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.683187 |
| 3 2 | 1 1 | 19 | | 0.683187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061901 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047922 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061901 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6048 %
Double Excitation Contribution (+/-): 0.2545 % / 3.1407 %
||T1||/||T2|| : 5.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.681491 |
| 3 2 | 1 1 | 19 | | 0.681491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074681 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.053548 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.074681 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036852
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207468 5.645481
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.884564972744471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5189 %
Double Excitation Contribution (+/-): 0.2408 % / 2.2403 %
||T1||/||T2|| : 6.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.683220 |
| 3 2 | 1 1 | 19 | | 0.683220 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061731 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047749 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061731 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031503
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6673895173
Total MP2 energy: -113.0680222906
Total CC2 energy: -113.0947662489
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2576978 | 7.01231 | 56558.136 | 94.42 |
| ^1A1 | 2 | 0.3339865 | 9.08823 | 73301.554 | 90.44 |
| ^1A1 | 3 | 0.5152339 | 14.02023 | 113080.760 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1948473 | 5.30207 | 42764.047 | 98.51 |
| ^3A1 | 2 | 0.2226562 | 6.05878 | 48867.384 | 98.25 |
| ^3A1 | 3 | 0.4478666 | 12.18707 | 98295.355 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2450566 | 6.66833 | 53783.708 | 94.47 |
| ^1B1 | 2 | 0.4532800 | 12.33438 | 99483.466 | 89.32 |
| ^1B1 | 3 | 0.5125585 | 13.94743 | 112493.590 | 93.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1861405 | 5.06514 | 40853.127 | 98.86 |
| ^3B1 | 2 | 0.3718767 | 10.11928 | 81617.504 | 97.34 |
| ^3B1 | 3 | 0.4826125 | 13.13255 | 105921.202 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2450566 | 6.66833 | 53783.708 | 94.47 |
| ^1B2 | 2 | 0.4532800 | 12.33438 | 99483.466 | 89.32 |
| ^1B2 | 3 | 0.5125585 | 13.94743 | 112493.590 | 93.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1861405 | 5.06514 | 40853.127 | 98.86 |
| ^3B2 | 2 | 0.3718767 | 10.11928 | 81617.504 | 97.34 |
| ^3B2 | 3 | 0.4826125 | 13.13255 | 105921.202 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2463869 | 6.70453 | 54075.671 | 93.43 |
| ^1A2 | 2 | 0.2576980 | 7.01232 | 56558.173 | 92.25 |
| ^1A2 | 3 | 0.6391950 | 17.39338 | 140287.095 | 90.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2226551 | 6.05875 | 48867.141 | 98.25 |
| ^3A2 | 2 | 0.2446231 | 6.65653 | 53688.566 | 97.85 |
| ^3A2 | 3 | 0.6395016 | 17.40172 | 140354.368 | 96.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8370684160
2 ^1A1 -112.7607797894
3 ^1A1 -112.5795323928
1 ^3A1 -112.8999189111
2 ^3A1 -112.8721100612
3 ^3A1 -112.6468996534
1 ^1B1 -112.8497096440
2 ^1B1 -112.6414862237
3 ^1B1 -112.5822077361
1 ^3B1 -112.9086257029
2 ^3B1 -112.7228895330
3 ^3B1 -112.6121537399
1 ^1B2 -112.8497096440
2 ^1B2 -112.6414862237
3 ^1B2 -112.5822077361
1 ^3B2 -112.9086257029
2 ^3B2 -112.7228895330
3 ^3B2 -112.6121537399
1 ^1A2 -112.8483793600
2 ^1A2 -112.8370682479
3 ^1A2 -112.4555712086
1 ^3A2 -112.8721111681
2 ^3A2 -112.8501431417
3 ^3A2 -112.4552646878
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.0947662489
Total CCSD energy: -113.0576046741
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2248774 | 6.11923 | 49354.894 | 92.70 |
| ^1A1 | 2 | 0.3599495 | 9.79472 | 78999.779 | 91.97 |
| ^1A1 | 3 | 0.5279326 | 14.36578 | 115867.809 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1675375 | 4.55893 | 36770.241 | 98.64 |
| ^3A1 | 2 | 0.1969306 | 5.35875 | 43221.265 | 98.28 |
| ^3A1 | 3 | 0.4462348 | 12.14267 | 97937.216 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2375855 | 6.46503 | 52143.987 | 94.48 |
| ^1B1 | 2 | 0.4328683 | 11.77895 | 95003.608 | 72.13 |
| ^1B1 | 3 | 0.4956412 | 13.48708 | 108780.671 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1750407 | 4.76310 | 38416.997 | 98.77 |
| ^3B1 | 2 | 0.3653831 | 9.94258 | 80192.326 | 96.61 |
| ^3B1 | 3 | 0.4586915 | 12.48163 | 100671.157 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2375855 | 6.46503 | 52143.987 | 94.48 |
| ^1B2 | 2 | 0.4328683 | 11.77895 | 95003.608 | 72.13 |
| ^1B2 | 3 | 0.4956412 | 13.48708 | 108780.671 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1750407 | 4.76310 | 38416.997 | 98.77 |
| ^3B2 | 2 | 0.3653831 | 9.94258 | 80192.326 | 96.61 |
| ^3B2 | 3 | 0.4586915 | 12.48163 | 100671.157 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2209789 | 6.01314 | 48499.253 | 92.51 |
| ^1A2 | 2 | 0.2248775 | 6.11923 | 49354.896 | 89.73 |
| ^1A2 | 3 | 0.5883544 | 16.00994 | 129128.869 | 2.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1969316 | 5.35878 | 43221.494 | 98.28 |
| ^3A2 | 2 | 0.2143669 | 5.83322 | 47048.103 | 97.54 |
| ^3A2 | 3 | 0.5445850 | 14.81891 | 119522.585 | 0.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8327272307
2 ^1A1 -112.6976551907
3 ^1A1 -112.5296720848
1 ^3A1 -112.8900671250
2 ^3A1 -112.8606741008
3 ^3A1 -112.6113698808
1 ^1B1 -112.8200191841
2 ^1B1 -112.6247363823
3 ^1B1 -112.5619634644
1 ^3B1 -112.8825639526
2 ^3B1 -112.6922215482
3 ^3B1 -112.5989131276
1 ^1B2 -112.8200191841
2 ^1B2 -112.6247363823
3 ^1B2 -112.5619634644
1 ^3B2 -112.8825639526
2 ^3B2 -112.6922215482
3 ^3B2 -112.5989131276
1 ^1A2 -112.8366258168
2 ^1A2 -112.8327272173
3 ^1A2 -112.4692502512
1 ^3A2 -112.8606730550
2 ^3A2 -112.8432377417
3 ^3A2 -112.5130197013
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.0576046741
Total CC3 energy: -113.0920326002
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2320640 | 6.31478 | 50932.158 | 90.40 |
| ^1A1 | 2 | 0.3556276 | 9.67712 | 78051.243 | 85.37 |
| ^1A1 | 3 | 0.5091354 | 13.85428 | 111742.307 | 78.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1803159 | 4.90664 | 39574.761 | 98.11 |
| ^3A1 | 2 | 0.2074760 | 5.64571 | 45535.719 | 97.52 |
| ^3A1 | 3 | 0.4355147 | 11.85096 | 95584.437 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2376527 | 6.46686 | 52158.743 | 92.61 |
| ^1B1 | 2 | 0.3982253 | 10.83626 | 87400.341 | 47.82 |
| ^1B1 | 3 | 0.4915195 | 13.37493 | 107876.060 | 59.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1753477 | 4.77145 | 38484.380 | 98.26 |
| ^3B1 | 2 | 0.3535417 | 9.62036 | 77593.440 | 89.49 |
| ^3B1 | 3 | 0.4121133 | 11.21417 | 90448.419 | 31.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2376527 | 6.46686 | 52158.743 | 92.61 |
| ^1B2 | 2 | 0.3982253 | 10.83626 | 87400.341 | 47.82 |
| ^1B2 | 3 | 0.4915195 | 13.37493 | 107876.060 | 59.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1753477 | 4.77145 | 38484.380 | 98.26 |
| ^3B2 | 2 | 0.3535417 | 9.62036 | 77593.440 | 89.49 |
| ^3B2 | 3 | 0.4121133 | 11.21417 | 90448.419 | 31.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2281643 | 6.20867 | 50076.280 | 89.20 |
| ^1A2 | 2 | 0.2320601 | 6.31468 | 50931.303 | 86.32 |
| ^1A2 | 3 | 0.4974185 | 13.53545 | 109170.740 | 1.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2074676 | 5.64548 | 45533.881 | 97.52 |
| ^3A2 | 2 | 0.2223161 | 6.04953 | 48792.746 | 96.60 |
| ^3A2 | 3 | 0.4514066 | 12.28340 | 99072.299 | 1.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8599686094
2 ^1A1 -112.7364049678
3 ^1A1 -112.5828971843
1 ^3A1 -112.9117167186
2 ^3A1 -112.8845565965
3 ^3A1 -112.6565178553
1 ^1B1 -112.8543798784
2 ^1B1 -112.6938073427
3 ^1B1 -112.6005131003
1 ^3B1 -112.9166848610
2 ^3B1 -112.7384908714
3 ^3B1 -112.6799192743
1 ^1B2 -112.8543798784
2 ^1B2 -112.6938073427
3 ^1B2 -112.6005131003
1 ^3B2 -112.9166848610
2 ^3B2 -112.7384908714
3 ^3B2 -112.6799192743
1 ^1A2 -112.8638682791
2 ^1A2 -112.8599725071
3 ^1A2 -112.5946141044
1 ^3A2 -112.8845649727
2 ^3A2 -112.8697164889
3 ^3A2 -112.6406259869
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16959.178 1752.183
Date and time (Linux) : Wed Oct 9 15:50:39 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 42 minutes 40 seconds
Total wall time used in DALTON: 29 minutes 12 seconds
Date and time (Linux) : Wed Oct 9 15:50:39 2019
Host name : nazare079.cluster
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