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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 14:41:16 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.300
*******************************************************************
*********** 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 0.55724406 Isotope 1
6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.244688 0.000000 1.000000 0.000000
IC 3.244688 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 155755.79 MHz ( 5.195454 cm-1)
@ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207
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 0.60 seconds
Total CPU time used in HERMIT: 0.64 seconds
Total wall time used in HERMIT: 0.17 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
-20.706031 -11.424599 -1.714984 -0.779094 -0.334322
-0.045869
Huckel EWMO eigenvalues for symmetry : 2
-0.831542 -0.191558
Huckel EWMO eigenvalues for symmetry : 3
-0.831542 -0.191558
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:16 2019
Host name : nazare064.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
-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 -110.417673567 5.27D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.960093
@ MULPOP C 0.03; O -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.289127586 1.71D+00 -8.71D-01 5 1 1 0
Virial theorem: -V/T = 1.916056
@ MULPOP C -0.57; O 0.57;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.365287708 2.59D-01 -7.62D-02 5 1 1 0
Virial theorem: -V/T = 1.936499
@ MULPOP C -0.71; O 0.71;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.370010003 8.51D-02 -4.72D-03 5 1 1 0
Virial theorem: -V/T = 1.935976
@ MULPOP C -0.71; O 0.71;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.370456138 2.04D-02 -4.46D-04 5 1 1 0
Virial theorem: -V/T = 1.936347
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 6 -111.370490081 2.84D-03 -3.39D-05 5 1 1 0
Virial theorem: -V/T = 1.936300
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 7 -111.370490807 3.65D-04 -7.26D-07 5 1 1 0
Virial theorem: -V/T = 1.936315
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 8 -111.370490820 4.82D-05 -1.28D-08 5 1 1 0
Virial theorem: -V/T = 1.936314
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 9 -111.370490820 6.34D-06 -2.39D-10 5 1 1 0
Virial theorem: -V/T = 1.936314
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 10 -111.370490820 8.22D-07 -4.52D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.370490819877 8.22D-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 -20.64222083 -11.26496708 -1.71888970 -0.80712737 -0.48005984
0.26404097 0.36365522 0.68225129 0.82603149 1.02212331
1.28758917 1.39425880 1.91280269 2.23813757 2.76016923
2.84366646 3.21623093 3.30951292 3.55389771 3.59299422
4.22353494 6.45241205 6.72005037 6.72164940 7.04496720
2 B1 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436
1.60485497 2.59828688 2.94418975 3.38911283 3.72419687
4.17903924 5.32783577 5.73077462 6.95549085 8.28096622
9.24193281
3 B2 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436
1.60485497 2.59828688 2.94418975 3.38911283 3.72419687
4.17903924 5.32783577 5.73077462 6.95549085 8.28096622
9.24193281
4 A2 0.82603149 1.91280269 3.21623093 3.55389771 6.72005037
7.04496720
E(LUMO) : 0.25263701 au (symmetry 3)
- E(HOMO) : -0.48005984 au (symmetry 1)
------------------------------------------
gap : 0.73269685 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.377 0.076
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.370490819877
@ Nuclear repulsion: 36.923076923077
@ Electronic energy: -148.293567742954
@ Final gradient norm: 0.000000822023
Date and time (Linux) : Wed Oct 9 14:41:16 2019
Host name : nazare064.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 0.9845 -0.0927 0.0494 -0.0220 0.1132 0.0264
2 C :s -0.0033 -0.0258 0.5937 -0.3065 -0.6601 0.2740 -0.1786
3 C :s -0.0022 0.0096 -0.0481 0.0511 0.0153 -0.3573 -0.4550
4 C :s 0.0028 0.0067 -0.1897 0.1663 -0.2888 3.7095 2.1647
5 C :pz 0.0014 0.0606 0.6764 -0.5890 0.7451 0.1929 0.3569
6 C :pz -0.0119 -0.0733 -0.2146 0.2545 -0.1979 0.1205 0.4577
7 C :pz -0.0003 -0.0214 -0.2130 0.2023 -0.1071 1.5941 -1.6493
8 C :dxx 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898
9 C :dyy 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898
10 C :dzz -0.0007 0.0055 0.0354 -0.0239 0.0152 -0.0415 -0.0704
11 C :dxx -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201
12 C :dyy -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201
13 C :dzz -0.0026 -0.0065 0.0087 0.0177 0.0079 -0.1868 -0.6925
14 C :fxxz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335
15 C :fyyz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335
16 C :fzzz 0.0007 0.0047 0.0066 -0.0087 0.0086 0.0089 -0.0550
17 O :s 0.9939 -0.0237 -0.0784 0.0457 -0.0151 -0.0188 -0.0539
18 O :s -0.0114 -0.0210 0.7180 0.4415 0.2048 -0.2974 -0.0560
19 O :s 0.0118 0.0050 -0.0328 0.0049 -0.0044 0.2401 -0.0476
20 O :s 0.0051 0.0384 -0.3148 0.1910 0.0564 -3.5842 1.4157
21 O :pz -0.0181 -0.0258 -0.4671 1.0136 -0.1063 -0.1611 -0.1285
22 O :pz 0.0152 0.0109 0.1602 -0.1409 0.0449 0.0081 0.3251
23 O :pz 0.0047 0.0017 0.2093 -0.1776 0.0707 0.0816 0.3395
24 O :dxx 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033
25 O :dyy 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033
26 O :dzz 0.0028 0.0053 0.0194 -0.0172 0.0112 0.0206 0.0000
27 O :dxx 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405
28 O :dyy 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405
29 O :dzz 0.0015 0.0013 -0.0026 0.0061 0.0022 0.2159 -0.1498
30 O :fxxz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124
31 O :fyyz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124
Orbital 8 9 10 11 12 13 14
1 C :s 0.2452 0.0000 0.1623 0.3833 -0.2785 0.0000 -0.3742
2 C :s 1.1703 0.0000 0.8257 2.2105 -0.8957 0.0000 -1.0820
3 C :s 0.5999 0.0000 -1.1544 -1.2970 -1.8521 0.0000 -4.8068
4 C :s -1.7261 0.0000 3.0925 2.2497 -0.0030 0.0000 0.5706
5 C :pz 0.5060 0.0000 0.1553 -0.3408 -1.2123 0.0000 0.1140
6 C :pz -1.5497 0.0000 -0.6064 -0.6684 1.4533 0.0000 -1.1984
7 C :pz -0.7663 0.0000 1.8551 -0.4853 -0.6953 0.0000 -0.1950
8 C :dxx 0.0291 -0.0060 -0.0945 -0.2274 -0.1104 -0.0033 -0.1842
9 C :dyy 0.0291 0.0060 -0.0945 -0.2274 -0.1104 0.0033 -0.1842
10 C :dzz -0.0459 -0.0000 0.0005 -0.2331 -0.2055 -0.0000 -0.1113
11 C :dxx 0.3921 0.5090 -0.7358 -1.1078 -1.6118 0.3860 -1.6106
12 C :dyy 0.3921 -0.5090 -0.7358 -1.1078 -1.6118 -0.3860 -1.6106
13 C :dzz 0.0535 0.0000 0.4606 -2.0147 -0.3944 0.0000 -0.4972
14 C :fxxz 0.0832 0.0361 0.0271 -0.0294 -0.0432 0.0435 0.0931
15 C :fyyz 0.0832 -0.0361 0.0271 -0.0294 -0.0432 -0.0435 0.0931
16 C :fzzz 0.0286 -0.0000 0.1418 -0.0700 -0.0378 -0.0000 0.2835
17 O :s 0.1473 -0.0000 -0.0434 0.1360 -0.5168 -0.0000 -0.3331
18 O :s 0.3694 -0.0000 0.2572 0.4835 -1.9960 -0.0000 -1.3463
19 O :s 0.0789 -0.0000 0.3530 0.4843 -1.3320 -0.0000 -1.1688
20 O :s -0.1139 -0.0000 -4.9058 0.8779 12.6538 -0.0000 11.1161
21 O :pz -0.2302 0.0000 0.0282 0.0979 -0.2685 0.0000 -0.7093
22 O :pz -0.8321 0.0000 -0.3583 0.3983 -0.1228 0.0000 0.0379
23 O :pz 2.5191 0.0000 -1.0478 -0.0543 -3.0384 0.0000 -4.2522
24 O :dxx -0.0161 0.0144 0.0358 0.0348 -0.0829 0.0030 -0.0981
25 O :dyy -0.0161 -0.0144 0.0358 0.0348 -0.0829 -0.0030 -0.0981
26 O :dzz 0.0151 -0.0000 0.0587 0.0067 -0.0613 -0.0000 -0.0024
27 O :dxx 0.0304 -0.0148 0.3230 0.3730 -1.0854 -0.6440 -1.2176
28 O :dyy 0.0304 0.0148 0.3230 0.3730 -1.0854 0.6440 -1.2176
29 O :dzz -0.1657 0.0000 0.6716 0.2169 -1.0995 -0.0000 0.7303
30 O :fxxz 0.0600 0.0051 0.0182 -0.0292 0.0003 0.0262 -0.0455
31 O :fyyz 0.0600 -0.0051 0.0182 -0.0292 0.0003 -0.0262 -0.0455
32 O :fzzz 0.0806 -0.0000 -0.0127 0.0113 -0.0245 -0.0000 -0.1867
Orbital 15
1 C :s -0.4516
2 C :s -1.5944
3 C :s 1.4991
4 C :s -0.2526
5 C :pz -0.2205
6 C :pz 1.8441
7 C :pz -0.7463
8 C :dxx -0.1304
9 C :dyy -0.1304
10 C :dzz 0.4449
11 C :dxx 0.2485
12 C :dyy 0.2485
13 C :dzz -0.5924
14 C :fxxz -0.3579
15 C :fyyz -0.3579
16 C :fzzz -0.3943
17 O :s 0.1239
18 O :s 0.8493
19 O :s -0.3268
20 O :s 2.0117
21 O :pz -1.3730
22 O :pz 2.8459
23 O :pz 0.3560
24 O :dxx -0.0246
25 O :dyy -0.0246
26 O :dzz -0.0795
27 O :dxx -0.1548
28 O :dyy -0.1548
29 O :dzz -0.6467
30 O :fxxz -0.1425
31 O :fyyz -0.1425
32 O :fzzz -0.1155
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737
2 C :px -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978
3 C :px -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204
4 C :dxz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617
5 C :dxz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747
6 C :fxxx 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
7 C :fxyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
8 C :fxzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514
9 O :px 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733
10 O :px -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492
11 O :px -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447
12 O :dxz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341
13 O :dxz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056
14 O :fxxx 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
15 O :fxyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
16 O :fxzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271
Orbital 8 9 10 11
1 C :px -0.0000 -0.0438 0.5518 0.2690
2 C :px 0.0000 0.3253 6.1203 0.9457
3 C :px -0.0000 0.3520 -0.5353 -0.2087
4 C :dxz -0.0000 -0.2466 0.6526 -0.1297
5 C :dxz -0.0000 1.3232 0.8452 0.7628
6 C :fxxx -0.2023 -0.0430 -0.8709 0.1114
7 C :fxyy 0.6068 -0.0430 -0.8709 0.1114
8 C :fxzz -0.0000 0.9731 -0.3795 -0.2209
9 O :px 0.0000 1.0115 0.2223 4.2084
10 O :px 0.0000 -2.9365 -1.8269 -6.6964
11 O :px 0.0000 -0.8717 -0.9996 -1.3061
12 O :dxz -0.0000 0.1075 0.0243 0.0380
13 O :dxz -0.0000 -0.0894 0.7753 0.7293
14 O :fxxx -0.0052 0.0806 0.0406 0.3873
15 O :fxyy 0.0155 0.0806 0.0406 0.3873
16 O :fxzz 0.0000 0.1044 -0.0968 0.5198
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737
2 C :py -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978
3 C :py -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204
4 C :dyz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617
5 C :dyz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747
6 C :fxxy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
7 C :fyyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
8 C :fyzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514
9 O :py 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733
10 O :py -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492
11 O :py -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447
12 O :dyz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341
13 O :dyz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056
14 O :fxxy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
15 O :fyyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
16 O :fyzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271
Orbital 8 9 10 11
1 C :py 0.0000 -0.0438 0.5518 0.2690
2 C :py -0.0000 0.3253 6.1203 0.9457
3 C :py -0.0000 0.3520 -0.5353 -0.2087
4 C :dyz -0.0000 -0.2466 0.6526 -0.1297
5 C :dyz -0.0000 1.3232 0.8452 0.7628
6 C :fxxy 0.6068 -0.0430 -0.8709 0.1114
7 C :fyyy -0.2023 -0.0430 -0.8709 0.1114
8 C :fyzz 0.0000 0.9731 -0.3795 -0.2209
9 O :py 0.0000 1.0115 0.2223 4.2084
10 O :py 0.0000 -2.9365 -1.8269 -6.6964
11 O :py 0.0000 -0.8717 -0.9996 -1.3061
12 O :dyz -0.0000 0.1075 0.0243 0.0380
13 O :dyz -0.0000 -0.0894 0.7753 0.7293
14 O :fxxy 0.0155 0.0806 0.0406 0.3873
15 O :fyyy -0.0052 0.0806 0.0406 0.3873
16 O :fyzz 0.0000 0.1044 -0.0968 0.5198
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0120 0.0065 0.8673 -0.8111 -0.2262 1.0964
2 C :dxy 1.0180 -0.7720 -0.6321 -0.2773 -0.3299 0.1761
3 C :fxyz 0.0723 -0.0870 -0.7144 -1.3263 -0.2264 0.9472
4 O :dxy 0.0288 -0.0061 0.0442 -0.0520 -1.0942 -0.4819
5 O :dxy -0.0296 1.2881 0.3332 1.3085 0.9746 -0.8566
6 O :fxyz 0.0102 -0.0524 -0.1416 -0.0897 -0.5256 1.3742
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:16 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -111.7158003241793125
Iter. 1: Coupled cluster CC2 energy : -111.7157831067994636
Iter. 2: Coupled cluster CC2 energy : -111.7171129801489542
Iter. 3: Coupled cluster CC2 energy : -111.7172193537613083
Iter. 4: Coupled cluster CC2 energy : -111.7171787032840768
Iter. 5: Coupled cluster CC2 energy : -111.7171795539255328
Iter. 6: Coupled cluster CC2 energy : -111.7171804921665341
Iter. 7: Coupled cluster CC2 energy : -111.7171804497971124
Iter. 8: Coupled cluster CC2 energy : -111.7171804257321810
Iter. 9: Coupled cluster CC2 energy : -111.7171804291802886
CC2 energy converged to within 0.10D-07 is -111.717180429180
Final 2-norm of the CC vector function: 1.97664002D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3704908199
Total MP2 energy: -111.7158003242
Total CC2 energy: -111.7171804292
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4763507847 12.9621642219
2 0.5701192752 15.5137346440
3 0.7045583726 19.1720085750
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.240829644453498
@@ 1 2 -111.147061153942801
@@ 1 3 -111.012622056586537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1049 %
Double Excitation Contribution : 2.8951 %
||T1||/||T2|| : 5.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.979242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.062680 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.071474 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.054961 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.054961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0623 %
Double Excitation Contribution : 1.9377 %
||T1||/||T2|| : 7.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.976122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.028882 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.086612 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.029545 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.029545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0653 %
Double Excitation Contribution : 3.9347 %
||T1||/||T2|| : 4.9411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.962500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.064265 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.056156 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.056456 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.055814 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.056456 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.055814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039672
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4478947518 12.1878361771
2 0.4983197703 13.5599707292
3 0.6697106098 18.2237527119
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.269285677372324
@@ 1 2 -111.218860658874235
@@ 1 3 -111.047469819409898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3360 %
Double Excitation Contribution (+/-): 0.1623 % / 0.5017 %
||T1||/||T2|| : 12.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.931479 |
| 1 1 | 2 5 | 110 | | 0.325143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028146 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.016637 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.017114 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | -0.016590 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024368 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | -0.016590 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5259 %
Double Excitation Contribution (+/-): 0.0987 % / 0.3754 %
||T1||/||T2|| : 14.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.329748 |
| 1 1 | 2 5 | 110 | | 0.932807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.032099 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.019006 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.014098 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.014098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8007 %
Double Excitation Contribution (+/-): 0.4088 % / 0.7905 %
||T1||/||T2|| : 9.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.968945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.026976 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.023388 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027129 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | -0.023320 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.026843 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.023388 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027129 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | -0.023320 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.026843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021902
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470525165 12.1649177896
2 0.6314274795 17.1820157461
3 0.6829122282 18.5829870239
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.270127912640746
@@ 2 2 -111.085752949654619
@@ 2 3 -111.034268200955353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8833 %
Double Excitation Contribution : 3.1167 %
||T1||/||T2|| : 5.5754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.977900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.071080 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091374 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.040527 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.035721 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.040866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7941 %
Double Excitation Contribution : 2.2059 %
||T1||/||T2|| : 6.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.968148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.030296 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.036073 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.033955 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.050887 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.038559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9201 %
Double Excitation Contribution : 4.0799 %
||T1||/||T2|| : 4.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.947841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057555 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.046821 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069081 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057333 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058826 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3849458022 10.4749081249
2 0.5750665055 15.6483556266
3 0.6616719086 18.0050085246
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.332234626933925
@@ 2 2 -111.142113923710653
@@ 2 3 -111.055508520626333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5082 %
Double Excitation Contribution (+/-): 0.1017 % / 0.3901 %
||T1||/||T2|| : 14.2247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.931885 |
| 2 1 | 2 5 | 62 | | 0.292666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016865 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026873 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.017632 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.1428 % / 0.4725 %
||T1||/||T2|| : 12.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.323727 |
| 2 1 | 2 5 | 62 | | 0.911101 |
| 2 1 | 3 5 | 63 | | -0.218366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023913 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021407 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.016858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.4015 % / 0.9252 %
||T1||/||T2|| : 8.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.924495 |
| 2 1 | 2 4 | 47 | | 0.279688 |
| 2 1 | 3 4 | 48 | | -0.204043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027839 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023099 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025152 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.024387 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026202 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.023448 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027756 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.023583 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470525165 12.1649177896
2 0.6314274795 17.1820157461
3 0.6829122282 18.5829870239
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.270127912640731
@@ 3 2 -111.085752949654633
@@ 3 3 -111.034268200955353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8833 %
Double Excitation Contribution : 3.1167 %
||T1||/||T2|| : 5.5754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.977900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.071080 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091374 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.040866 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.035721 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.040527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7941 %
Double Excitation Contribution : 2.2059 %
||T1||/||T2|| : 6.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.968148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.030296 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.036073 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.033955 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.038559 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.050887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9201 %
Double Excitation Contribution : 4.0799 %
||T1||/||T2|| : 4.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.947841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057555 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.046821 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058826 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055761 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069081 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040398
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3849458022 10.4749081249
2 0.5750665055 15.6483556266
3 0.6616719086 18.0050085246
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.332234626933911
@@ 3 2 -111.142113923710667
@@ 3 3 -111.055508520626319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5082 %
Double Excitation Contribution (+/-): 0.1017 % / 0.3901 %
||T1||/||T2|| : 14.2247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.931885 |
| 3 1 | 2 5 | 62 | | 0.292666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016865 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026873 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015968 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.017632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.1428 % / 0.4725 %
||T1||/||T2|| : 12.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.323727 |
| 3 1 | 2 5 | 62 | | 0.911101 |
| 3 1 | 3 5 | 63 | | -0.218366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023913 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021407 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.016858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.4015 % / 0.9252 %
||T1||/||T2|| : 8.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.924495 |
| 3 1 | 2 4 | 47 | | 0.279688 |
| 3 1 | 3 4 | 48 | | -0.204043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027839 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023099 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027756 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026504 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025152 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.024387 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026202 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.023448 |
| 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | 0.023583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8293814865 22.5686182846
2 0.8307236595 22.6051406700
3 0.9173645898 24.9627603129
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.887798942722597
@@ 4 2 -110.886456769716801
@@ 4 3 -110.799815839408353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution : 3.0089 %
||T1||/||T2|| : 5.6775
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 | 46 | | 0.658948 |
| 3 2 | 1 1 | 31 | | -0.658948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.038111 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.038111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6807 %
Double Excitation Contribution : 3.3193 %
||T1||/||T2|| : 5.3969
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 | 46 | | 0.664731 |
| 3 2 | 1 1 | 31 | | 0.664731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.038949 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.036460 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.036460 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.039735 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.038949 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9534 %
Double Excitation Contribution : 3.0466 %
||T1||/||T2|| : 5.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.980508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.080040 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.053267 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.041487 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.049099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034909
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8042140290 21.8837769295
2 0.8292636220 22.5654110291
3 0.8906008010 24.2344805738
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.912966400204681
@@ 4 2 -110.887916807199474
@@ 4 3 -110.826579628176248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1405 %
Double Excitation Contribution (+/-): 0.2550 % / 0.6045 %
||T1||/||T2|| : 10.7400
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 | 46 | | 0.624119 |
| 2 3 | 2 1 | 47 | | 0.203293 |
| 3 2 | 1 1 | 31 | | 0.624119 |
| 3 2 | 2 1 | 32 | | 0.203293 |
| 4 1 | 1 5 | 25 | | 0.264238 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005113 |
| 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | -0.003957 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | 0.004339 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005113 |
| 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | 0.003957 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.004818 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.004569 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.004818 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | -0.004339 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.004569 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004655 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004008 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.003736 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004946 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005203 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005713 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.004861 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.004438 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005203 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.004861 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.004438 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005713 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.004008 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.004655 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.003736 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004946 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.004230 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.006076 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005957 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.003802 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.003711 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.012541 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.017180 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.004835 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006540 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006313 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007409 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008855 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004265 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.004689 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013315 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.004196 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011659 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012048 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007104 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004828 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.003818 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.005275 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009539 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009972 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.011904 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.013541 |
| 4 1 1 1 | 3 18 3 5 | 15 126 | (-) 19179 | 0.004129 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.003802 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.003711 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013315 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012048 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.004828 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.005275 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.014883 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013973 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004864 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.005248 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | -0.004915 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.003781 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.003939 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007104 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.004230 |
| 3 1 2 1 | 4 3 1 4 | 34 84 | (+) 16678 | 0.004152 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.003781 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.006076 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005957 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.012541 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.017180 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.004835 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.006540 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.006313 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007409 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008855 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.004265 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | -0.004689 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011659 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.004636 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.005430 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009539 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009972 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.011904 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.013541 |
| 2 1 3 1 | 15 3 1 4 | 60 84 | (-) 16704 | 0.004129 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.014883 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013973 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004864 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.005248 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.004915 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.003939 |
| 2 1 3 1 | 4 17 1 5 | 49 125 | (+) 19153 | 0.004152 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.004196 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.003818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.003708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8876 %
Double Excitation Contribution (+/-): 0.3092 % / 0.8032 %
||T1||/||T2|| : 9.4285
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 | 46 | | -0.665041 |
| 3 2 | 1 1 | 31 | | 0.665041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 3271 | -0.006524 |
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005928 |
| 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | -0.004285 |
| 3 2 1 1 | 1 1 5 3 | 61 31 | (-) 3301 | -0.005400 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | 0.004946 |
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.006702 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | -0.005084 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | -0.005928 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.005084 |
| 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | -0.004285 |
| 3 2 1 1 | 1 1 3 5 | 31 61 | (+) 6511 | -0.007653 |
| 3 2 1 1 | 1 1 3 5 | 31 61 | (-) 6511 | -0.005400 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.017438 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.010120 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.007503 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010120 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004946 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.007503 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.005083 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.005133 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005382 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005083 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005382 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | -0.005083 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005382 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005133 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.005083 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005382 |
| 4 1 2 2 | 4 10 1 1 | 79 85 | (-) 9151 | 0.005701 |
| 1 1 3 2 | 22 1 1 1 | 103 76 | (-) 8203 | -0.005701 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.005203 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.006626 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.006510 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.013339 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.019219 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.005203 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006477 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006618 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.008022 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.009826 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004839 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.005096 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.015566 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.013572 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012977 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.008316 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004921 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.004440 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.006141 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.010593 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.011111 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.013137 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.014941 |
| 4 1 1 1 | 3 18 3 5 | 15 126 | (-) 19179 | -0.004500 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.015566 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012977 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | 0.004921 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.006141 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.018873 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.015705 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | 0.005448 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.005716 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005334 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | 0.004382 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.008316 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.005203 |
| 3 1 2 1 | 4 3 1 4 | 34 84 | (+) 16678 | 0.004483 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.006626 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.006510 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.013339 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.019219 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.005203 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006477 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006618 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.008022 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.009826 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.004839 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005096 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.013572 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.010593 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.011111 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.013137 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.014941 |
| 2 1 3 1 | 15 3 1 4 | 60 84 | (-) 16704 | 0.004500 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018873 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015705 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.005448 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.005716 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.005334 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004382 |
| 2 1 3 1 | 4 17 1 5 | 49 125 | (+) 19153 | -0.004483 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.004440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.004219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4458 %
Double Excitation Contribution (+/-): 0.1115 % / 0.4427 %
||T1||/||T2|| : 13.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.959279 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.018300 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014889
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -111.7171804291802886
Iter. 1: Coupled cluster CCSD energy : -111.7242726239198589
Iter. 2: Coupled cluster CCSD energy : -111.7284323927519551
Iter. 3: Coupled cluster CCSD energy : -111.7283190169500386
Iter. 4: Coupled cluster CCSD energy : -111.7282976021017049
Iter. 5: Coupled cluster CCSD energy : -111.7283033948585711
Iter. 6: Coupled cluster CCSD energy : -111.7283027125542958
Iter. 7: Coupled cluster CCSD energy : -111.7283026799285039
Iter. 8: Coupled cluster CCSD energy : -111.7283026763345362
CCSD energy converged to within 0.10D-07 is -111.728302676335
Final 2-norm of the CC vector function: 1.55801990D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.7171804292
Total CCSD energy: -111.7283026763
+--------------------------------------------+
! 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: 27462
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 0.4744968246 12.9117154003
2 0.5651399632 15.3782406723
3 0.7101016672 19.3228492943
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.253805851744090
@@ 1 2 -111.163162713088852
@@ 1 3 -111.018201009135680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9730 %
Double Excitation Contribution : 4.0270 %
||T1||/||T2|| : 4.8818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.066906 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.088398 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.044956 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.061065 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.061065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7442 %
Double Excitation Contribution : 3.2558 %
||T1||/||T2|| : 5.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.969639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.044868 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.116127 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.041714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8139 %
Double Excitation Contribution : 4.1861 %
||T1||/||T2|| : 4.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.959373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.060349 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.059691 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.046144 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.049174 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.052297 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.049174 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.052297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040920
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.4472321141 12.1698048880
2 0.4977183289 13.5436046770
3 0.6726489906 18.3037101204
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.281070562227853
@@ 1 2 -111.230584347398377
@@ 1 3 -111.055653685780044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1584 % / 0.7203 %
||T1||/||T2|| : 10.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.935983 |
| 1 1 | 2 5 | 110 | | 0.308628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034303 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020537 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028354 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3289 %
Double Excitation Contribution (+/-): 0.0927 % / 0.5784 %
||T1||/||T2|| : 12.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.312335 |
| 1 1 | 2 5 | 110 | | 0.937648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040771 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.023743 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.016648 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.016648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.3598 % / 0.8486 %
||T1||/||T2|| : 9.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.966059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.024396 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.022435 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.023139 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025044 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.026100 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025044 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.026100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021986
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4429908671 12.0543946862
2 0.6296704073 17.1342033780
3 0.6875994904 18.7105339159
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.285311809234798
@@ 2 2 -111.098632269060374
@@ 2 3 -111.040703185932159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3469 %
Double Excitation Contribution : 4.6531 %
||T1||/||T2|| : 4.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.970001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081507 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118152 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.045189 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047030 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.048722 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.046154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7916 %
Double Excitation Contribution : 3.2084 %
||T1||/||T2|| : 5.4926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.963352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.038452 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.041461 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.045448 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.065503 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.046086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5809 %
Double Excitation Contribution : 4.4191 %
||T1||/||T2|| : 4.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.941944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052700 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.044639 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066392 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055654 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052378 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051869 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.049368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042043
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3839633891 10.4481753043
2 0.5725491006 15.5798535557
3 0.6649974769 18.0955018419
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.344339287199915
@@ 2 2 -111.155753575727900
@@ 2 3 -111.063305199459819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2905 %
Double Excitation Contribution (+/-): 0.0968 % / 0.6127 %
||T1||/||T2|| : 11.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932561 |
| 2 1 | 2 5 | 62 | | 0.287441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022744 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036759 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021158 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | 0.017023 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0811 %
Double Excitation Contribution (+/-): 0.1420 % / 0.7769 %
||T1||/||T2|| : 10.3838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.317117 |
| 2 1 | 2 5 | 62 | | 0.911776 |
| 2 1 | 3 5 | 63 | | -0.219165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032462 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031205 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020936 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.020153 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6451 %
Double Excitation Contribution (+/-): 0.3307 % / 1.0241 %
||T1||/||T2|| : 8.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.915984 |
| 2 1 | 2 4 | 47 | | 0.295529 |
| 2 1 | 3 4 | 48 | | -0.215798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025808 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024256 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025298 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023280
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4429908671 12.0543946862
2 0.6296704073 17.1342033780
3 0.6875994904 18.7105339159
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.285311809234784
@@ 3 2 -111.098632269060317
@@ 3 3 -111.040703185932159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3469 %
Double Excitation Contribution : 4.6531 %
||T1||/||T2|| : 4.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.970001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081507 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118152 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.046154 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047030 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.048722 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.045189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7916 %
Double Excitation Contribution : 3.2084 %
||T1||/||T2|| : 5.4926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.963352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.038452 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.041461 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.045448 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.046086 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.065503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5809 %
Double Excitation Contribution : 4.4191 %
||T1||/||T2|| : 4.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.941944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052700 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.044639 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052378 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051869 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066392 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055654 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.049368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042043
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3839633891 10.4481753043
2 0.5725491006 15.5798535557
3 0.6649974769 18.0955018419
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.344339287199915
@@ 3 2 -111.155753575727843
@@ 3 3 -111.063305199459819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2905 %
Double Excitation Contribution (+/-): 0.0968 % / 0.6127 %
||T1||/||T2|| : 11.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932561 |
| 3 1 | 2 5 | 62 | | 0.287441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022744 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036759 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018057 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | 0.017023 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0811 %
Double Excitation Contribution (+/-): 0.1420 % / 0.7769 %
||T1||/||T2|| : 10.3838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.317117 |
| 3 1 | 2 5 | 62 | | 0.911776 |
| 3 1 | 3 5 | 63 | | -0.219165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019719 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032462 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031205 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020936 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.020153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6451 %
Double Excitation Contribution (+/-): 0.3307 % / 1.0241 %
||T1||/||T2|| : 8.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.915984 |
| 3 1 | 2 4 | 47 | | 0.295529 |
| 3 1 | 3 4 | 48 | | -0.215798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025808 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025298 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025081 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023280
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.8238447715 22.4179566078
2 0.8270534683 22.5052696870
3 0.9024087865 24.5557922045
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.904457904791428
@@ 4 2 -110.901249208076067
@@ 4 3 -110.825893889813798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3308 %
Double Excitation Contribution : 6.6692 %
||T1||/||T2|| : 3.7409
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 | 46 | | 0.645973 |
| 3 2 | 1 1 | 31 | | 0.645973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.113336 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.074867 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.053277 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.074867 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.053277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.193216
Printed all double excitations greater than 0.051650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1128 %
Double Excitation Contribution : 3.8872 %
||T1||/||T2|| : 4.9724
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 | 46 | | 0.654134 |
| 3 2 | 1 1 | 31 | | -0.654134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.045190 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.045190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4895 %
Double Excitation Contribution : 9.5105 %
||T1||/||T2|| : 3.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.939499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.170333 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.093939 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.071063 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.093939 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.062977 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.071063 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.069799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190252
Printed all double excitations greater than 0.061678
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.8021367251 21.8272506149
2 0.8212449502 22.3472118701
3 0.8849534370 24.0808079815
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.926165951261183
@@ 4 2 -110.907057726145254
@@ 4 3 -110.843349239357210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9975 %
Double Excitation Contribution (+/-): 0.2334 % / 0.7691 %
||T1||/||T2|| : 9.9371
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 | 46 | | 0.623104 |
| 2 3 | 2 1 | 47 | | 0.206121 |
| 3 2 | 1 1 | 31 | | 0.623104 |
| 3 2 | 2 1 | 32 | | 0.206121 |
| 4 1 | 1 5 | 25 | | 0.254795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020975 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9619 %
Double Excitation Contribution (+/-): 0.2744 % / 1.7637 %
||T1||/||T2|| : 6.9328
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 | 46 | | -0.656832 |
| 3 2 | 1 1 | 31 | | 0.656832 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.060236 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.038913 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.038913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0050 %
Double Excitation Contribution (+/-): 0.1119 % / 0.8831 %
||T1||/||T2|| : 9.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.960210 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.027999 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.034606 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.020232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019950
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -111.7283026763345362
Iter. 1: Coupled cluster CC3 energy : -111.7367926189966596
Iter. 2: Coupled cluster CC3 energy : -111.7369223975307477
Iter. 3: Coupled cluster CC3 energy : -111.7370811779755826
Iter. 4: Coupled cluster CC3 energy : -111.7370961303207650
Iter. 5: Coupled cluster CC3 energy : -111.7370918513389881
Iter. 6: Coupled cluster CC3 energy : -111.7370923588593996
Iter. 7: Coupled cluster CC3 energy : -111.7370923481137766
Iter. 8: Coupled cluster CC3 energy : -111.7370923376914789
Iter. 9: Coupled cluster CC3 energy : -111.7370923370319389
CC3 energy converged to within 0.10D-07 is -111.737092337032
Final 2-norm of the CC vector function: 1.16501999D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.7283026763
Total CC3 energy: -111.7370923370
+--------------------------------------------+
! 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: 27462
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= 0.710102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4729360285 12.8692439779
2 0.5634281641 15.3316602482
3 0.7088211907 19.2880057563
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.264156308544983
@@ 1 2 -111.173664172926934
@@ 1 3 -111.028271146332330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1252 %
Double Excitation Contribution : 4.8748 %
||T1||/||T2|| : 4.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.969142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.077689 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096433 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.049061 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068913 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3221 %
Double Excitation Contribution : 3.6779 %
||T1||/||T2|| : 5.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.968262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047463 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.122650 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.042473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5384 %
Double Excitation Contribution : 5.4616 %
||T1||/||T2|| : 4.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.952258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.073452 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.065900 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.059815 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.060879 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.059377 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.060879 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.059377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194462
Printed all double excitations greater than 0.046740
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= 0.708821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472936 12.869243
2 0.563428 15.331659
3 0.708819 19.287939
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.028273603159747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1252 %
Double Excitation Contribution : 4.8748 %
||T1||/||T2|| : 4.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.969142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.077689 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096433 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.049061 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068913 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3221 %
Double Excitation Contribution : 3.6779 %
||T1||/||T2|| : 5.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.968262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047464 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.122650 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.042473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5384 %
Double Excitation Contribution : 5.4616 %
||T1||/||T2|| : 4.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.952259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.073452 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.065900 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.059815 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.060879 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.059377 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.060879 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.059377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194462
Printed all double excitations greater than 0.046740
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= 0.563428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473025 12.871652
2 0.563488 15.333290
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.173604286191903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1668 %
Double Excitation Contribution : 4.8332 %
||T1||/||T2|| : 4.4373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.969360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.077062 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095991 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048880 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068568 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3405 %
Double Excitation Contribution : 3.6595 %
||T1||/||T2|| : 5.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.968339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047334 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.122342 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.042480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196306
Printed all double excitations greater than 0.038259
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473078 12.873108
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.264014314258503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1898 %
Double Excitation Contribution : 4.8102 %
||T1||/||T2|| : 4.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.969481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.076714 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095747 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048785 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068368 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043864
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.672649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4463177969 12.1449250509
2 0.4978009717 13.5458535011
3 0.6725584684 18.3012468868
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.290774540141882
@@ 1 2 -111.239291365328725
@@ 1 3 -111.064533868648851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9497 %
Double Excitation Contribution (+/-): 0.1908 % / 0.8595 %
||T1||/||T2|| : 9.7063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.935651 |
| 1 1 | 2 5 | 110 | | 0.306905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037825 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021665 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031814 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2161 %
Double Excitation Contribution (+/-): 0.1109 % / 0.6730 %
||T1||/||T2|| : 11.2499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.299565 |
| 1 1 | 2 5 | 110 | | 0.941186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044801 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.024541 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018478 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4177 %
Double Excitation Contribution (+/-): 0.4896 % / 1.0927 %
||T1||/||T2|| : 7.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.964078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028039 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.028659 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.029440 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030508 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.029402 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030508 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025158
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= 0.672558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446318 12.144924
2 0.497801 13.545852
3 0.672558 18.301240
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.064534136520308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9497 %
Double Excitation Contribution (+/-): 0.1908 % / 0.8595 %
||T1||/||T2|| : 9.7063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.935651 |
| 1 1 | 2 5 | 110 | | 0.306905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037825 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021665 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031814 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2161 %
Double Excitation Contribution (+/-): 0.1109 % / 0.6730 %
||T1||/||T2|| : 11.2499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.299564 |
| 1 1 | 2 5 | 110 | | 0.941187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044801 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.024541 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018478 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4177 %
Double Excitation Contribution (+/-): 0.4896 % / 1.0927 %
||T1||/||T2|| : 7.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.964078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028039 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.028659 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.029440 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030508 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.029402 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030508 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025158
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= 0.497801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446395 12.147029
2 0.497806 13.546004
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.239285849979510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9582 %
Double Excitation Contribution (+/-): 0.1892 % / 0.8526 %
||T1||/||T2|| : 9.7463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.935688 |
| 1 1 | 2 5 | 110 | | 0.306944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037601 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021614 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031648 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2219 %
Double Excitation Contribution (+/-): 0.1099 % / 0.6682 %
||T1||/||T2|| : 11.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.300187 |
| 1 1 | 2 5 | 110 | | 0.941023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044553 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.024509 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018393 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017642
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446418 12.147643
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.290674643698154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.1888 % / 0.8509 %
||T1||/||T2|| : 9.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.935708 |
| 1 1 | 2 5 | 110 | | 0.306916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037550 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021604 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031610 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020393
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.687599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417076416 12.0194763444
2 0.6285354989 17.1033209507
3 0.6864601072 18.6795297224
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.295384695418065
@@ 2 2 -111.108556838112406
@@ 2 3 -111.050632229809338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5641 %
Double Excitation Contribution : 5.4359 %
||T1||/||T2|| : 4.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.966035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050965 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2006 %
Double Excitation Contribution : 3.7994 %
||T1||/||T2|| : 5.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.960759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047132 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048590 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072487 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.051456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2729 %
Double Excitation Contribution : 5.7271 %
||T1||/||T2|| : 4.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.935476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064615 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050601 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079786 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.062970 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064399 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.059099 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.062887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047863
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= 0.686460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441708 12.019486
2 0.628536 17.103342
3 0.686460 18.679517
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.050632714633522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5641 %
Double Excitation Contribution : 5.4359 %
||T1||/||T2|| : 4.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.966035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050965 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2006 %
Double Excitation Contribution : 3.7994 %
||T1||/||T2|| : 5.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.960759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047133 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048589 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072487 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.051455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2734 %
Double Excitation Contribution : 5.7266 %
||T1||/||T2|| : 4.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.935479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064610 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050598 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079781 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.062968 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064393 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.059096 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.062886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047861
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= 0.628536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441737 12.020283
2 0.628585 17.104664
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.108507463785045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5790 %
Double Excitation Contribution : 5.4210 %
||T1||/||T2|| : 4.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.966113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092556 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126685 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050860 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049709 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049866 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2102 %
Double Excitation Contribution : 3.7898 %
||T1||/||T2|| : 5.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.960808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044018 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047020 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048549 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072392 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.051377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038935
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441829 12.022776
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.295263444643496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6227 %
Double Excitation Contribution : 5.3773 %
||T1||/||T2|| : 4.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.966344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091827 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126183 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050557 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049578 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049831 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046378
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.664997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3837287280 10.4417898506
2 0.5718113621 15.5597786692
3 0.6642212050 18.0743784097
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.353363609009179
@@ 2 2 -111.165280974952722
@@ 2 3 -111.072871132028823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.1119 % / 0.7077 %
||T1||/||T2|| : 11.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932266 |
| 2 1 | 2 5 | 62 | | 0.286477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023601 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9148 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9183 %
||T1||/||T2|| : 9.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.316528 |
| 2 1 | 2 5 | 62 | | 0.911221 |
| 2 1 | 3 5 | 63 | | -0.218601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.022466 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.4371 % / 1.3184 %
||T1||/||T2|| : 7.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.914432 |
| 2 1 | 2 4 | 47 | | 0.292722 |
| 2 1 | 3 4 | 48 | | -0.216691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027459 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031080 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028611 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.027866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026499
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= 0.664221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383729 10.441786
2 0.571811 15.559777
3 0.664219 18.074322
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.072873219292632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.1119 % / 0.7077 %
||T1||/||T2|| : 11.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932266 |
| 2 1 | 2 5 | 62 | | 0.286476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023601 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9148 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9183 %
||T1||/||T2|| : 9.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.316526 |
| 2 1 | 2 5 | 62 | | 0.911222 |
| 2 1 | 3 5 | 63 | | -0.218601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.022466 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.4371 % / 1.3184 %
||T1||/||T2|| : 7.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.914432 |
| 2 1 | 2 4 | 47 | | 0.292722 |
| 2 1 | 3 4 | 48 | | -0.216691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027459 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031080 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028611 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.027866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026499
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= 0.571811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383762 10.442702
2 0.571868 15.561313
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.165224583566072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1830 %
Double Excitation Contribution (+/-): 0.1115 % / 0.7055 %
||T1||/||T2|| : 11.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932297 |
| 2 1 | 2 5 | 62 | | 0.286443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025605 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039294 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023546 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.019972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9185 %
Double Excitation Contribution (+/-): 0.1663 % / 0.9152 %
||T1||/||T2|| : 9.5638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.316393 |
| 2 1 | 2 5 | 62 | | 0.911289 |
| 2 1 | 3 5 | 63 | | -0.218605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036903 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033596 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022434 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.022422 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020799
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383830 10.444540
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.353262525025215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1886 %
Double Excitation Contribution (+/-): 0.1108 % / 0.7006 %
||T1||/||T2|| : 11.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932358 |
| 2 1 | 2 5 | 62 | | 0.286393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025413 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039133 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023427 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.019873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018015
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.687599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417076416 12.0194763444
2 0.6285354989 17.1033209507
3 0.6864601072 18.6795297224
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.295384695418036
@@ 3 2 -111.108556838112364
@@ 3 3 -111.050632229809310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5641 %
Double Excitation Contribution : 5.4359 %
||T1||/||T2|| : 4.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.966035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051754 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2006 %
Double Excitation Contribution : 3.7994 %
||T1||/||T2|| : 5.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.960759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047132 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048590 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.051456 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2729 %
Double Excitation Contribution : 5.7271 %
||T1||/||T2|| : 4.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.935476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064615 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050601 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064399 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.059099 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079786 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.062970 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.062887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047863
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= 0.686460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441708 12.019486
2 0.628536 17.103342
3 0.686460 18.679517
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.050632714633494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5641 %
Double Excitation Contribution : 5.4359 %
||T1||/||T2|| : 4.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.966035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051754 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2006 %
Double Excitation Contribution : 3.7994 %
||T1||/||T2|| : 5.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.960759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047133 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048589 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.051455 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2734 %
Double Excitation Contribution : 5.7266 %
||T1||/||T2|| : 4.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.935479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064610 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050598 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064393 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.059096 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079781 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.062968 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.062886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047861
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= 0.628536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441737 12.020283
2 0.628585 17.104664
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.108507463785003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5790 %
Double Excitation Contribution : 5.4210 %
||T1||/||T2|| : 4.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.966113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092556 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126685 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051653 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049709 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049866 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2102 %
Double Excitation Contribution : 3.7898 %
||T1||/||T2|| : 5.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.960808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044018 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047020 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048549 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.051377 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038935
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441829 12.022776
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.295263444643453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6227 %
Double Excitation Contribution : 5.3773 %
||T1||/||T2|| : 4.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.966344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091827 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126183 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051364 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049578 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049831 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046378
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.664997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3837287280 10.4417898506
2 0.5718113621 15.5597786692
3 0.6642212050 18.0743784097
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.353363609009151
@@ 3 2 -111.165280974952708
@@ 3 3 -111.072871132028794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.1119 % / 0.7077 %
||T1||/||T2|| : 11.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932266 |
| 3 1 | 2 5 | 62 | | 0.286477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020022 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9148 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9183 %
||T1||/||T2|| : 9.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.316528 |
| 3 1 | 2 5 | 62 | | 0.911221 |
| 3 1 | 3 5 | 63 | | -0.218601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022315 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.4371 % / 1.3184 %
||T1||/||T2|| : 7.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.914432 |
| 3 1 | 2 4 | 47 | | 0.292722 |
| 3 1 | 3 4 | 48 | | -0.216691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031080 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028611 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027459 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.027866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026499
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= 0.664221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383729 10.441786
2 0.571811 15.559777
3 0.664219 18.074322
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.072873219292603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.1119 % / 0.7077 %
||T1||/||T2|| : 11.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932266 |
| 3 1 | 2 5 | 62 | | 0.286476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020022 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9148 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9183 %
||T1||/||T2|| : 9.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.316526 |
| 3 1 | 2 5 | 62 | | 0.911222 |
| 3 1 | 3 5 | 63 | | -0.218601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022315 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.4371 % / 1.3184 %
||T1||/||T2|| : 7.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.914432 |
| 3 1 | 2 4 | 47 | | 0.292722 |
| 3 1 | 3 4 | 48 | | -0.216691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031080 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028611 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027459 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.027866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026499
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= 0.571811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383762 10.442702
2 0.571868 15.561313
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.165224583566058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1830 %
Double Excitation Contribution (+/-): 0.1115 % / 0.7055 %
||T1||/||T2|| : 11.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932297 |
| 3 1 | 2 5 | 62 | | 0.286443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025605 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039294 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.019972 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9185 %
Double Excitation Contribution (+/-): 0.1663 % / 0.9152 %
||T1||/||T2|| : 9.5638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.316393 |
| 3 1 | 2 5 | 62 | | 0.911289 |
| 3 1 | 3 5 | 63 | | -0.218605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022251 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036903 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033596 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022434 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.022422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020799
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383830 10.444540
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.353262525025187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1886 %
Double Excitation Contribution (+/-): 0.1108 % / 0.7006 %
||T1||/||T2|| : 11.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932358 |
| 3 1 | 2 5 | 62 | | 0.286393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025413 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039133 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.019873 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018015
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.902409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8187653169 22.2797376173
2 0.8248355493 22.4449170423
3 0.8939835543 24.3265299743
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.918327020084135
@@ 4 2 -110.912256787721532
@@ 4 3 -110.843108782699275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2918 %
Double Excitation Contribution : 10.7082 %
||T1||/||T2|| : 2.8877
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 | 46 | | 0.629154 |
| 3 2 | 1 1 | 31 | | 0.629154 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.173481 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.102237 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.073162 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.102237 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.073162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.188989
Printed all double excitations greater than 0.065447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0472 %
Double Excitation Contribution : 4.9528 %
||T1||/||T2|| : 4.3807
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 | 46 | | 0.651438 |
| 3 2 | 1 1 | 31 | | -0.651438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.046720 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.046720 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055570 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.055570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3684 %
Double Excitation Contribution : 16.6316 %
||T1||/||T2|| : 2.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.886121 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.264136 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.133571 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.097795 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.133571 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.097795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.182613
Printed all double excitations greater than 0.081564
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= 0.893984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818781 22.280162
2 0.824839 22.445024
3 0.894011 24.327290
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.843080859729255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3070 %
Double Excitation Contribution : 10.6930 %
||T1||/||T2|| : 2.8900
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 | 46 | | 0.629225 |
| 3 2 | 1 1 | 31 | | 0.629225 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.173249 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.102160 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.073106 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.102160 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.073106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.189005
Printed all double excitations greater than 0.065400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0498 %
Double Excitation Contribution : 4.9502 %
||T1||/||T2|| : 4.3819
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 | 46 | | 0.651451 |
| 3 2 | 1 1 | 31 | | -0.651451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.046710 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.046710 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055545 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.055545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.194987
Printed all double excitations greater than 0.044498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3905 %
Double Excitation Contribution : 16.6095 %
||T1||/||T2|| : 2.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.886317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.263796 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.133522 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.097745 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.133522 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.097745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.182637
Printed all double excitations greater than 0.081509
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= 0.824839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818908 22.283613
2 0.824868 22.445806
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.912224108695810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4336 %
Double Excitation Contribution : 10.5664 %
||T1||/||T2|| : 2.9093
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 | 46 | | 0.629768 |
| 3 2 | 1 1 | 31 | | 0.629768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.171420 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101415 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.072594 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101415 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.072594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.189139
Printed all double excitations greater than 0.065012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3942
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 | 46 | | 0.651548 |
| 3 2 | 1 1 | 31 | | -0.651548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.046508 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.046508 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055241 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.055241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818914 22.283796
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.918177876705087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4336 %
Double Excitation Contribution : 10.5664 %
||T1||/||T2|| : 2.9093
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 | 46 | | 0.629768 |
| 3 2 | 1 1 | 31 | | 0.629768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.171420 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101415 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.072594 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101415 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.072594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.189139
Printed all double excitations greater than 0.065012
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.884953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8011072390 21.7992368743
2 0.8159404382 22.2028687552
3 0.8837709723 24.0486314810
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.935985098015280
@@ 4 2 -110.921151898872353
@@ 4 3 -110.853321364727265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7252 %
Double Excitation Contribution (+/-): 0.3042 % / 0.9706 %
||T1||/||T2|| : 8.8002
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 | 46 | | 0.624963 |
| 2 3 | 2 1 | 47 | | 0.202296 |
| 3 2 | 1 1 | 31 | | 0.624963 |
| 3 2 | 2 1 | 32 | | 0.202296 |
| 4 1 | 1 5 | 25 | | 0.247052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025786 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6734 %
Double Excitation Contribution (+/-): 0.3626 % / 2.9640 %
||T1||/||T2|| : 5.3908
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 | 46 | | -0.652735 |
| 3 2 | 1 1 | 31 | | 0.652735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.094135 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.053813 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.038225 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.053813 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.038225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7953 %
Double Excitation Contribution (+/-): 0.1338 % / 1.0709 %
||T1||/||T2|| : 9.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.960641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.023494 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.023494 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.031315 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021952
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= 0.883771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801105 21.799188
2 0.815939 22.202832
3 0.883771 24.048627
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.853321540735095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7252 %
Double Excitation Contribution (+/-): 0.3042 % / 0.9707 %
||T1||/||T2|| : 8.8002
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 | 46 | | 0.624964 |
| 2 3 | 2 1 | 47 | | 0.202296 |
| 3 2 | 1 1 | 31 | | 0.624964 |
| 3 2 | 2 1 | 32 | | 0.202296 |
| 4 1 | 1 5 | 25 | | 0.247046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025786 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6734 %
Double Excitation Contribution (+/-): 0.3626 % / 2.9640 %
||T1||/||T2|| : 5.3908
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 | 46 | | -0.652735 |
| 3 2 | 1 1 | 31 | | 0.652735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.094135 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.053813 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.038225 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.053813 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.038225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7953 %
Double Excitation Contribution (+/-): 0.1338 % / 1.0709 %
||T1||/||T2|| : 9.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.960643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.023493 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.023493 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.031315 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021952
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= 0.815939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801112 21.799365
2 0.816076 22.206552
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= 0.816076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801112 21.799371
2 0.816076 22.206556
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.921016387613477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7313 %
Double Excitation Contribution (+/-): 0.3024 % / 0.9663 %
||T1||/||T2|| : 8.8216
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 | 46 | | 0.625007 |
| 2 3 | 2 1 | 47 | | 0.202283 |
| 3 2 | 1 1 | 31 | | 0.625007 |
| 3 2 | 2 1 | 32 | | 0.202283 |
| 4 1 | 1 5 | 25 | | 0.247016 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025668 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7143 %
Double Excitation Contribution (+/-): 0.3602 % / 2.9256 %
||T1||/||T2|| : 5.4254
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 | 46 | | -0.652871 |
| 3 2 | 1 1 | 31 | | 0.652871 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.093076 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.053434 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.037950 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.053434 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.037950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036253
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801117 21.799493
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.935975684434510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7326 %
Double Excitation Contribution (+/-): 0.3021 % / 0.9654 %
||T1||/||T2|| : 8.8260
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 | 46 | | 0.625014 |
| 2 3 | 2 1 | 47 | | 0.202286 |
| 3 2 | 1 1 | 31 | | 0.625014 |
| 3 2 | 2 1 | 32 | | 0.202286 |
| 4 1 | 1 5 | 25 | | 0.247012 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025647 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022516
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.3704908199
Total MP2 energy: -111.7158003242
Total CC2 energy: -111.7171804292
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4763508 | 12.96216 | 104546.912 | 97.10 |
| ^1A1 | 2 | 0.5701193 | 15.51373 | 125126.717 | 98.06 |
| ^1A1 | 3 | 0.7045584 | 19.17201 | 154632.688 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4478948 | 12.18784 | 98301.535 | 99.34 |
| ^3A1 | 2 | 0.4983198 | 13.55997 | 109368.547 | 99.53 |
| ^3A1 | 3 | 0.6697106 | 18.22375 | 146984.488 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4470525 | 12.16492 | 98116.685 | 96.88 |
| ^1B1 | 2 | 0.6314275 | 17.18202 | 138582.312 | 97.79 |
| ^1B1 | 3 | 0.6829122 | 18.58299 | 149881.908 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3849458 | 10.47491 | 84485.837 | 99.51 |
| ^3B1 | 2 | 0.5750665 | 15.64836 | 126212.508 | 99.38 |
| ^3B1 | 3 | 0.6616719 | 18.00501 | 145220.197 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4470525 | 12.16492 | 98116.685 | 96.88 |
| ^1B2 | 2 | 0.6314275 | 17.18202 | 138582.312 | 97.79 |
| ^1B2 | 3 | 0.6829122 | 18.58299 | 149881.908 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3849458 | 10.47491 | 84485.837 | 99.51 |
| ^3B2 | 2 | 0.5750665 | 15.64836 | 126212.508 | 99.38 |
| ^3B2 | 3 | 0.6616719 | 18.00501 | 145220.197 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8293815 | 22.56862 | 182028.194 | 96.99 |
| ^1A2 | 2 | 0.8307237 | 22.60514 | 182322.767 | 96.68 |
| ^1A2 | 3 | 0.9173646 | 24.96276 | 201338.253 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8042140 | 21.88378 | 176504.576 | 99.14 |
| ^3A2 | 2 | 0.8292636 | 22.56541 | 182002.326 | 98.89 |
| ^3A2 | 3 | 0.8906008 | 24.23448 | 195464.281 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.2408296445
2 ^1A1 -111.1470611539
3 ^1A1 -111.0126220566
1 ^3A1 -111.2692856774
2 ^3A1 -111.2188606589
3 ^3A1 -111.0474698194
1 ^1B1 -111.2701279126
2 ^1B1 -111.0857529497
3 ^1B1 -111.0342682010
1 ^3B1 -111.3322346269
2 ^3B1 -111.1421139237
3 ^3B1 -111.0555085206
1 ^1B2 -111.2701279126
2 ^1B2 -111.0857529497
3 ^1B2 -111.0342682010
1 ^3B2 -111.3322346269
2 ^3B2 -111.1421139237
3 ^3B2 -111.0555085206
1 ^1A2 -110.8877989427
2 ^1A2 -110.8864567697
3 ^1A2 -110.7998158394
1 ^3A2 -110.9129664002
2 ^3A2 -110.8879168072
3 ^3A2 -110.8265796282
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.7171804292
Total CCSD energy: -111.7283026763
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4744968 | 12.91172 | 104140.015 | 95.97 |
| ^1A1 | 2 | 0.5651400 | 15.37824 | 124033.884 | 96.74 |
| ^1A1 | 3 | 0.7101017 | 19.32285 | 155849.300 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4472321 | 12.16980 | 98156.102 | 99.12 |
| ^3A1 | 2 | 0.4977183 | 13.54360 | 109236.546 | 99.33 |
| ^3A1 | 3 | 0.6726490 | 18.30371 | 147629.388 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4429909 | 12.05439 | 97225.256 | 95.35 |
| ^1B1 | 2 | 0.6296704 | 17.13420 | 138196.679 | 96.79 |
| ^1B1 | 3 | 0.6875995 | 18.71053 | 150910.643 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3839634 | 10.44818 | 84270.223 | 99.29 |
| ^3B1 | 2 | 0.5725491 | 15.57985 | 125660.002 | 99.08 |
| ^3B1 | 3 | 0.6649975 | 18.09550 | 145950.075 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4429909 | 12.05439 | 97225.256 | 95.35 |
| ^1B2 | 2 | 0.6296704 | 17.13420 | 138196.679 | 96.79 |
| ^1B2 | 3 | 0.6875995 | 18.71053 | 150910.643 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3839634 | 10.44818 | 84270.223 | 99.29 |
| ^3B2 | 2 | 0.5725491 | 15.57985 | 125660.002 | 99.08 |
| ^3B2 | 3 | 0.6649975 | 18.09550 | 145950.075 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8238448 | 22.41796 | 180813.026 | 93.33 |
| ^1A2 | 2 | 0.8270535 | 22.50527 | 181517.253 | 96.11 |
| ^1A2 | 3 | 0.9024088 | 24.55579 | 198055.834 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8021367 | 21.82725 | 176048.660 | 99.00 |
| ^3A2 | 2 | 0.8212450 | 22.34721 | 180242.431 | 97.96 |
| ^3A2 | 3 | 0.8849534 | 24.08081 | 194224.828 | 99.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.2538058517
2 ^1A1 -111.1631627131
3 ^1A1 -111.0182010091
1 ^3A1 -111.2810705622
2 ^3A1 -111.2305843474
3 ^3A1 -111.0556536858
1 ^1B1 -111.2853118092
2 ^1B1 -111.0986322691
3 ^1B1 -111.0407031859
1 ^3B1 -111.3443392872
2 ^3B1 -111.1557535757
3 ^3B1 -111.0633051995
1 ^1B2 -111.2853118092
2 ^1B2 -111.0986322691
3 ^1B2 -111.0407031859
1 ^3B2 -111.3443392872
2 ^3B2 -111.1557535757
3 ^3B2 -111.0633051995
1 ^1A2 -110.9044579048
2 ^1A2 -110.9012492081
3 ^1A2 -110.8258938898
1 ^3A2 -110.9261659513
2 ^3A2 -110.9070577261
3 ^3A2 -110.8433492394
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.7283026763
Total CC3 energy: -111.7370923370
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4730780 | 12.87311 | 103828.624 | 95.19 |
| ^1A1 | 2 | 0.5634881 | 15.33329 | 123671.331 | 96.34 |
| ^1A1 | 3 | 0.7088187 | 19.28794 | 155567.729 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4464177 | 12.14764 | 97977.358 | 98.96 |
| ^3A1 | 2 | 0.4978065 | 13.54600 | 109255.894 | 99.22 |
| ^3A1 | 3 | 0.6725582 | 18.30124 | 147609.462 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4418289 | 12.02278 | 96970.232 | 94.62 |
| ^1B1 | 2 | 0.6285849 | 17.10466 | 137958.432 | 96.21 |
| ^1B1 | 3 | 0.6864596 | 18.67952 | 150660.471 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3838298 | 10.44454 | 84240.906 | 99.19 |
| ^3B1 | 2 | 0.5718678 | 15.56131 | 125510.463 | 98.92 |
| ^3B1 | 3 | 0.6642191 | 18.07432 | 145779.245 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4418289 | 12.02278 | 96970.232 | 94.62 |
| ^1B2 | 2 | 0.6285849 | 17.10466 | 137958.432 | 96.21 |
| ^1B2 | 3 | 0.6864596 | 18.67952 | 150660.471 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3838298 | 10.44454 | 84240.906 | 99.19 |
| ^3B2 | 2 | 0.5718678 | 15.56131 | 125510.463 | 98.92 |
| ^3B2 | 3 | 0.6642191 | 18.07432 | 145779.245 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8189145 | 22.28380 | 179730.948 | 89.43 |
| ^1A2 | 2 | 0.8248682 | 22.44581 | 181037.649 | 95.08 |
| ^1A2 | 3 | 0.8940115 | 24.32729 | 196212.838 | 83.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8011167 | 21.79949 | 175824.780 | 98.73 |
| ^3A2 | 2 | 0.8160759 | 22.20656 | 179107.967 | 96.71 |
| ^3A2 | 3 | 0.8837708 | 24.04863 | 193965.268 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.2640143143
2 ^1A1 -111.1736042862
3 ^1A1 -111.0282736032
1 ^3A1 -111.2906746437
2 ^3A1 -111.2392858500
3 ^3A1 -111.0645341365
1 ^1B1 -111.2952634446
2 ^1B1 -111.1085074638
3 ^1B1 -111.0506327146
1 ^3B1 -111.3532625250
2 ^3B1 -111.1652245836
3 ^3B1 -111.0728732193
1 ^1B2 -111.2952634446
2 ^1B2 -111.1085074638
3 ^1B2 -111.0506327146
1 ^3B2 -111.3532625250
2 ^3B2 -111.1652245836
3 ^3B2 -111.0728732193
1 ^1A2 -110.9181778767
2 ^1A2 -110.9122241087
3 ^1A2 -110.8430808597
1 ^3A2 -110.9359756844
2 ^3A2 -110.9210163876
3 ^3A2 -110.8533215407
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 17948.215 1803.872
Date and time (Linux) : Wed Oct 9 15:11:20 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 59 minutes 9 seconds
Total wall time used in DALTON: 30 minutes 4 seconds
Date and time (Linux) : Wed Oct 9 15:11:20 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink