loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/CO/TZ-FC/co_co-10.out

8185 lines
329 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:04:29 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.42864927 Isotope 1
6 : 0.00000000 0.00000000 -0.57135073 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 -0.5713507257
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.919934 0.000000 1.000000 0.000000
IC 1.919934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 263227.28 MHz ( 8.780317 cm-1)
@ Nuclear repulsion energy : 48.000000000000 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 0.00108984 0.00277010 0.00924005
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 0.61 seconds
Total CPU time used in HERMIT: 0.65 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
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
-0.034579
Huckel EWMO eigenvalues for symmetry : 2
-0.882841 -0.140259
Huckel EWMO eigenvalues for symmetry : 3
-0.882841 -0.140259
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:04:29 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.692211914 7.62D+00 -1.07D+02 5 1 1 0
Virial theorem: -V/T = 1.895483
@ MULPOP C -0.21; O 0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.100864125 2.56D+00 -1.41D+00 5 1 1 0
Virial theorem: -V/T = 1.839195
@ MULPOP C -1.22; O 1.22;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.261869698 3.58D-01 -1.61D-01 5 1 1 0
Virial theorem: -V/T = 1.871753
@ MULPOP C -1.28; O 1.28;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.270779780 9.80D-02 -8.91D-03 5 1 1 0
Virial theorem: -V/T = 1.870672
@ MULPOP C -1.30; O 1.30;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -108.271600874 2.32D-02 -8.21D-04 5 1 1 0
Virial theorem: -V/T = 1.870713
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 6 -108.271642125 3.98D-03 -4.13D-05 5 1 1 0
Virial theorem: -V/T = 1.870718
@ MULPOP C -1.32; O 1.32;
-----------------------------------------------------------------------------
@ 7 -108.271643400 7.63D-04 -1.27D-06 5 1 1 0
Virial theorem: -V/T = 1.870728
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 8 -108.271643442 5.48D-05 -4.27D-08 5 1 1 0
Virial theorem: -V/T = 1.870722
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 9 -108.271643443 5.88D-06 -3.83D-10 5 1 1 0
Virial theorem: -V/T = 1.870722
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 10 -108.271643443 1.24D-06 -5.31D-12 5 1 1 0
Virial theorem: -V/T = 1.870722
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 11 -108.271643443 4.00D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -108.271643442819 4.00D-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 -20.84855637 -11.59357173 -1.52301948 -0.66197978 -0.45030997
0.25105157 0.36961883 0.70675732 0.81825551 1.04376852
1.25584426 1.63960561 1.94348402 2.23859625 2.85969966
2.97026455 3.15731887 3.22058216 3.53503567 3.77912205
5.03823911 6.32616119 6.56298150 7.08598239 7.25892708
2 B1 -1.17591672 0.24644693 0.53807210 0.85548964 1.41644504
1.56963338 2.79547814 2.93534682 3.42938830 3.64677279
4.88686074 5.94372114 6.11812619 7.04582816 9.58860911
10.98456408
3 B2 -1.17591672 0.24644693 0.53807210 0.85548964 1.41644504
1.56963338 2.79547814 2.93534682 3.42938830 3.64677279
4.88686074 5.94372114 6.11812619 7.04582816 9.58860911
10.98456408
4 A2 0.81825551 1.94348402 3.15731887 3.77912205 6.56298150
7.80073716
E(LUMO) : 0.24644693 au (symmetry 2)
- E(HOMO) : -0.45030997 au (symmetry 1)
------------------------------------------
gap : 0.69675690 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -108.271643442819
@ Nuclear repulsion: 48.000000000000
@ Electronic energy: -156.271643442819
@ Final gradient norm: 0.000000399860
Date and time (Linux) : Wed Oct 9 15:04:29 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0111 -0.9647 0.0366 -0.0407 0.0243 -0.0918 0.0151
2 C :s 0.0052 0.0701 -0.9252 0.6975 0.5822 -0.2394 -0.1769
3 C :s 0.0187 0.0270 0.1734 -0.2652 0.0325 0.4052 -0.1422
4 C :s -0.0021 -0.0195 0.3140 -0.3407 0.3109 -3.7271 1.7545
5 C :pz -0.0073 -0.1268 -0.5794 0.9186 -0.8128 -0.2724 0.4643
6 C :pz 0.0369 0.1368 -0.0576 -0.2040 0.2167 -0.0137 0.0090
7 C :pz 0.0031 0.0423 0.1630 -0.2710 0.0889 -1.4180 -1.9102
8 C :dxx -0.0044 -0.0050 0.0021 0.0061 -0.0058 0.0610 -0.0729
9 C :dyy -0.0044 -0.0050 0.0021 0.0061 -0.0058 0.0610 -0.0729
10 C :dzz -0.0033 -0.0226 -0.0472 0.0649 -0.0314 0.0465 -0.0759
11 C :dxx 0.0049 0.0044 -0.0547 0.0538 -0.0309 0.3193 -0.4130
12 C :dyy 0.0049 0.0044 -0.0547 0.0538 -0.0309 0.3193 -0.4130
13 C :dzz 0.0074 0.0081 -0.0766 0.0363 -0.0319 0.2046 -0.7428
14 C :fxxz -0.0048 -0.0083 0.0174 -0.0009 -0.0081 0.0019 -0.0203
15 C :fyyz -0.0048 -0.0083 0.0174 -0.0009 -0.0081 0.0019 -0.0203
16 C :fzzz -0.0040 -0.0106 0.0087 0.0059 -0.0099 -0.0134 -0.0484
17 O :s -0.9844 0.0695 0.0448 -0.0508 0.0153 0.0276 -0.0578
18 O :s 0.0320 0.0134 -0.9338 -0.1054 -0.3043 0.2871 -0.0194
19 O :s -0.0189 0.0067 0.1063 -0.0880 0.0262 -0.2268 -0.0489
20 O :s -0.0489 -0.0721 0.7997 -0.7298 0.1254 3.3105 1.4874
21 O :pz 0.0589 0.0909 0.2430 -1.2084 0.1133 0.2497 -0.1323
22 O :pz -0.0587 -0.0331 0.0404 0.0955 -0.0391 -0.0661 0.5348
23 O :pz -0.0121 -0.0179 -0.2236 0.2892 -0.1504 0.1702 0.8688
24 O :dxx 0.0011 0.0054 0.0020 -0.0119 0.0072 -0.0228 -0.0033
25 O :dyy 0.0011 0.0054 0.0020 -0.0119 0.0072 -0.0228 -0.0033
26 O :dzz -0.0061 -0.0109 -0.0096 0.0193 -0.0149 -0.0219 -0.0064
27 O :dxx 0.0006 0.0013 0.0108 -0.0096 -0.0016 -0.1998 -0.0143
28 O :dyy 0.0006 0.0013 0.0108 -0.0096 -0.0016 -0.1998 -0.0143
29 O :dzz 0.0015 -0.0074 -0.0255 0.0203 -0.0183 -0.2140 -0.1662
30 O :fxxz 0.0018 -0.0036 -0.0047 0.0066 -0.0067 0.0075 -0.0157
31 O :fyyz 0.0018 -0.0036 -0.0047 0.0066 -0.0067 0.0075 -0.0157
Orbital 8 9 10 11 12 13 14
1 C :s 0.1088 0.0000 0.2345 0.2553 -0.1117 0.0000 0.0182
2 C :s 0.7802 0.0000 1.2328 1.5568 -0.1948 0.0000 0.6754
3 C :s 1.3505 0.0000 -1.8784 0.1582 -4.5301 0.0000 -7.2568
4 C :s -1.8500 -0.0000 3.0766 2.1097 0.2621 -0.0000 0.3648
5 C :pz 0.6556 0.0000 0.2245 -0.2183 -2.1704 -0.0000 0.2326
6 C :pz -3.3961 0.0000 0.0184 -1.6906 5.5416 0.0000 2.7752
7 C :pz -1.1765 0.0000 1.7645 -0.8331 0.1954 0.0000 0.2922
8 C :dxx 0.0713 0.0253 -0.1503 -0.1978 -0.2377 0.0947 -0.2787
9 C :dyy 0.0713 -0.0253 -0.1503 -0.1978 -0.2377 -0.0947 -0.2787
10 C :dzz -0.1784 0.0000 -0.0178 -0.3801 0.1158 -0.0000 0.3534
11 C :dxx 0.4988 0.5513 -0.8975 -0.9728 -2.0543 0.5015 -1.5387
12 C :dyy 0.4988 -0.5513 -0.8975 -0.9728 -2.0543 -0.5015 -1.5387
13 C :dzz -0.1974 0.0000 0.4839 -2.2526 0.0942 0.0000 -0.0226
14 C :fxxz 0.1678 0.0729 0.0107 0.0249 -0.2887 0.1577 -0.0923
15 C :fyyz 0.1678 -0.0729 0.0107 0.0249 -0.2887 -0.1577 -0.0923
16 C :fzzz 0.0776 -0.0000 0.1324 -0.0795 -0.0948 -0.0000 0.1541
17 O :s 0.1168 -0.0000 -0.0171 0.0346 -0.5217 -0.0000 -0.0653
18 O :s 0.3013 -0.0000 0.3624 0.0790 -2.1210 -0.0000 -0.2841
19 O :s 0.5650 0.0000 0.3265 0.5996 -1.9360 0.0000 -1.5770
20 O :s -0.3041 -0.0000 -4.4124 1.7119 13.3576 -0.0000 8.4777
21 O :pz -0.4387 0.0000 0.0417 0.1013 0.1418 -0.0000 -0.8727
22 O :pz 0.1150 0.0000 -1.0277 1.7896 -2.9135 0.0000 -2.1468
23 O :pz 3.4395 0.0000 -1.6906 0.7878 -4.2910 0.0000 -4.2776
24 O :dxx 0.0246 0.0162 0.0388 0.0651 -0.1295 -0.0154 -0.1296
25 O :dyy 0.0246 -0.0162 0.0388 0.0651 -0.1295 0.0154 -0.1296
26 O :dzz 0.0211 0.0000 0.0584 -0.0395 -0.0338 -0.0000 -0.0230
27 O :dxx 0.2924 -0.1036 0.2853 0.4325 -1.3478 -0.8455 -1.4082
28 O :dyy 0.2924 0.1036 0.2853 0.4325 -1.3478 0.8455 -1.4082
29 O :dzz -0.2419 -0.0000 0.6752 -0.0924 -0.6635 -0.0000 1.3250
30 O :fxxz 0.0362 0.0147 0.0080 -0.0841 0.0744 0.0745 -0.0520
31 O :fyyz 0.0362 -0.0147 0.0080 -0.0841 0.0744 -0.0745 -0.0520
32 O :fzzz 0.0875 0.0000 0.0026 -0.0119 -0.0059 0.0000 -0.2082
Orbital 15
1 C :s -0.3766
2 C :s -1.1181
3 C :s 2.4155
4 C :s -1.3312
5 C :pz 0.3493
6 C :pz 1.1287
7 C :pz -1.5052
8 C :dxx -0.0136
9 C :dyy -0.0136
10 C :dzz 0.2461
11 C :dxx -0.2764
12 C :dyy -0.2764
13 C :dzz -1.0732
14 C :fxxz -0.2108
15 C :fyyz -0.2108
16 C :fzzz -0.4565
17 O :s 0.0867
18 O :s 1.0594
19 O :s -1.8505
20 O :s 8.9803
21 O :pz -0.7471
22 O :pz 3.6850
23 O :pz -0.2782
24 O :dxx -0.1643
25 O :dyy -0.1643
26 O :dzz -0.1928
27 O :dxx -1.2812
28 O :dyy -1.2812
29 O :dzz -1.9579
30 O :fxxz -0.0751
31 O :fyyz -0.0751
32 O :fzzz -0.0913
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.9690 -0.0033 -0.3870 -0.0557 -0.4900 -1.9090 -2.0684
2 C :px -0.3591 0.2268 -2.8138 -0.0971 5.7844 5.5525 2.9155
3 C :px -0.2925 -1.6924 -0.7754 -1.8086 0.9045 0.5676 -0.2150
4 C :dxz 0.0885 0.0473 -0.1610 -0.0882 0.3580 0.3257 0.6788
5 C :dxz 0.0563 -0.2136 -0.5136 -1.2894 2.6480 0.1214 -0.4524
6 C :fxxx 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
7 C :fxyy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
8 C :fxzz 0.0332 -0.0464 0.0971 -0.1446 -0.0199 -0.3629 -0.3255
9 O :px 0.9686 0.2827 0.0516 -0.5976 -0.1441 -0.0539 1.2343
10 O :px -0.2805 -0.0320 0.5117 0.3203 -3.1735 0.0023 -1.8310
11 O :px -0.2849 0.7928 2.9348 2.9392 -3.0551 -1.6329 0.9109
12 O :dxz -0.0514 -0.0002 -0.0019 0.0229 0.1069 0.1345 0.1108
13 O :dxz 0.0234 -0.0021 -0.3261 -0.2008 0.3754 1.0806 -0.8326
14 O :fxxx -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
15 O :fxyy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
16 O :fxzz 0.0101 -0.0038 0.0433 -0.0078 0.0644 -0.1626 0.0203
Orbital 8 9 10 11
1 C :px -0.0000 0.6212 -1.5712 0.9485
2 C :px -0.0000 -1.3730 -6.2510 -1.0910
3 C :px -0.0000 -0.6071 0.4982 -0.0756
4 C :dxz -0.0000 -0.1616 -0.4484 -0.1109
5 C :dxz -0.0000 -1.5297 -1.2570 0.7581
6 C :fxxx -0.2070 0.0983 0.7621 0.4775
7 C :fxyy 0.6209 0.0983 0.7621 0.4775
8 C :fxzz 0.0000 -1.1127 0.4435 0.0740
9 O :px -0.0000 -0.9137 -0.5086 3.8598
10 O :px 0.0000 3.3529 3.0236 -6.0033
11 O :px 0.0000 1.1615 2.0011 -1.6127
12 O :dxz -0.0000 -0.1187 -0.0307 0.0973
13 O :dxz -0.0000 0.6258 -1.0473 0.9306
14 O :fxxx 0.0059 -0.0613 -0.0755 0.2193
15 O :fxyy -0.0178 -0.0613 -0.0755 0.2193
16 O :fxzz 0.0000 -0.1842 0.0075 0.5188
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.9690 -0.0033 -0.3870 -0.0557 -0.4900 -1.9090 -2.0684
2 C :py -0.3591 0.2268 -2.8138 -0.0971 5.7844 5.5525 2.9155
3 C :py -0.2925 -1.6924 -0.7754 -1.8086 0.9045 0.5676 -0.2150
4 C :dyz 0.0885 0.0473 -0.1610 -0.0882 0.3580 0.3257 0.6788
5 C :dyz 0.0563 -0.2136 -0.5136 -1.2894 2.6480 0.1214 -0.4524
6 C :fxxy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
7 C :fyyy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
8 C :fyzz 0.0332 -0.0464 0.0971 -0.1446 -0.0199 -0.3629 -0.3255
9 O :py 0.9686 0.2827 0.0516 -0.5976 -0.1441 -0.0539 1.2343
10 O :py -0.2805 -0.0320 0.5117 0.3203 -3.1735 0.0023 -1.8310
11 O :py -0.2849 0.7928 2.9348 2.9392 -3.0551 -1.6329 0.9109
12 O :dyz -0.0514 -0.0002 -0.0019 0.0229 0.1069 0.1345 0.1108
13 O :dyz 0.0234 -0.0021 -0.3261 -0.2008 0.3754 1.0806 -0.8326
14 O :fxxy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
15 O :fyyy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
16 O :fyzz 0.0101 -0.0038 0.0433 -0.0078 0.0644 -0.1626 0.0203
Orbital 8 9 10 11
1 C :py 0.0000 0.6212 -1.5712 0.9485
2 C :py -0.0000 -1.3730 -6.2510 -1.0910
3 C :py -0.0000 -0.6071 0.4982 -0.0756
4 C :dyz -0.0000 -0.1616 -0.4484 -0.1109
5 C :dyz -0.0000 -1.5297 -1.2570 0.7581
6 C :fxxy 0.6209 0.0983 0.7621 0.4775
7 C :fyyy -0.2070 0.0983 0.7621 0.4775
8 C :fyzz 0.0000 -1.1127 0.4435 0.0740
9 O :py 0.0000 -0.9137 -0.5086 3.8598
10 O :py 0.0000 3.3529 3.0236 -6.0033
11 O :py 0.0000 1.1615 2.0011 -1.6127
12 O :dyz -0.0000 -0.1187 -0.0307 0.0973
13 O :dyz -0.0000 0.6258 -1.0473 0.9306
14 O :fxxy -0.0178 -0.0613 -0.0755 0.2193
15 O :fyyy 0.0059 -0.0613 -0.0755 0.2193
16 O :fyzz 0.0000 -0.1842 0.0075 0.5188
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0507 -0.1893 -0.5569 -1.4139 -0.6902 -1.9169
2 C :dxy 1.1027 -1.0030 0.6305 -0.5171 -0.4303 -0.3002
3 C :fxyz 0.1458 -0.3153 0.9850 -1.5071 -0.3055 -1.1926
4 O :dxy 0.0325 0.0307 -0.0706 -0.0370 -0.8521 0.9717
5 O :dxy -0.2073 1.6910 -0.5487 2.0053 1.2854 1.4436
6 O :fxyz 0.0294 -0.1490 0.1530 -0.1971 -0.9498 -1.4764
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:04:29 2019
Host name : nazare079.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.8486
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5936
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -108.5678632234071017
Iter. 1: Coupled cluster CC2 energy : -108.5678519011904228
Iter. 2: Coupled cluster CC2 energy : -108.5689728606740800
Iter. 3: Coupled cluster CC2 energy : -108.5690951994097446
Iter. 4: Coupled cluster CC2 energy : -108.5690608850565013
Iter. 5: Coupled cluster CC2 energy : -108.5690609028397091
Iter. 6: Coupled cluster CC2 energy : -108.5690628566839848
Iter. 7: Coupled cluster CC2 energy : -108.5690628204964554
Iter. 8: Coupled cluster CC2 energy : -108.5690627599411755
Iter. 9: Coupled cluster CC2 energy : -108.5690627655608722
CC2 energy converged to within 0.10D-07 is -108.569062765561
Final 2-norm of the CC vector function: 4.53488358D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.2716434428
Total MP2 energy: -108.5678632234
Total CC2 energy: -108.5690627656
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4371638336 11.8958330388
2 0.5308245850 14.4444717292
3 0.5590879361 15.2135566351
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.131898931960080
@@ 1 2 -108.038238180608062
@@ 1 3 -108.009974829507769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2859 %
Double Excitation Contribution : 2.7141 %
||T1||/||T2|| : 5.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.982568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.038020 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.058113 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072858 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.041378 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.036283 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.036283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6689 %
Double Excitation Contribution : 3.3311 %
||T1||/||T2|| : 5.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.827626 |
| 1 1 | 2 3 | 56 | | -0.517718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.060761 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.065321 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.039461 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.047088 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.036941 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.036941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1870 %
Double Excitation Contribution : 2.8130 %
||T1||/||T2|| : 5.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.532965 |
| 1 1 | 2 3 | 56 | | 0.816193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.040092 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.039503 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.049981 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.078989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4102150524 11.1625194009
2 0.4750601247 12.9270435771
3 0.5079089775 13.8209063308
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.158847713113644
@@ 1 2 -108.094002640821799
@@ 1 3 -108.061153788045928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4041 %
Double Excitation Contribution (+/-): 0.1426 % / 0.4533 %
||T1||/||T2|| : 12.9156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.921999 |
| 1 1 | 2 3 | 56 | | -0.351660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.029458 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.019402 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.015919 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.015919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5038 %
Double Excitation Contribution (+/-): 0.1065 % / 0.3898 %
||T1||/||T2|| : 14.1607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.359464 |
| 1 1 | 2 3 | 56 | | 0.912146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033532 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7990 %
Double Excitation Contribution (+/-): 0.3856 % / 0.8154 %
||T1||/||T2|| : 9.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.970719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.035172 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.024513 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021918
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160856059 11.3222652856
2 0.5392420437 14.6735224338
3 0.6656907232 18.1143660345
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.152977159690920
@@ 2 2 -108.029820721843109
@@ 2 3 -107.903372042341175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8176 %
Double Excitation Contribution : 3.1824 %
||T1||/||T2|| : 5.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.976159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074267 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.100304 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.043217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8307 %
Double Excitation Contribution : 4.1693 %
||T1||/||T2|| : 4.7943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.961333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.065553 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.049894 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049846 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.070671 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.068431 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.043243 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6527 %
Double Excitation Contribution : 2.3473 %
||T1||/||T2|| : 6.4500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | -0.211671 |
| 2 1 | 2 3 | 32 | | 0.950855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.041623 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.032348 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.038834 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.048211 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.036425 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.030681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030642
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3807164625 10.3598219362
2 0.5347372515 14.5509408022
3 0.6101214893 16.6022502589
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.188346303058523
@@ 2 2 -108.034325514052014
@@ 2 3 -107.958941276303108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.1051 % / 0.4321 %
||T1||/||T2|| : 13.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016869 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5545 %
Double Excitation Contribution (+/-): 0.4206 % / 1.0249 %
||T1||/||T2|| : 8.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.973381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.033044 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024589 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.033342 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.035621 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4089 %
Double Excitation Contribution (+/-): 0.1322 % / 0.4588 %
||T1||/||T2|| : 12.9686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.932667 |
| 2 1 | 3 3 | 33 | | -0.295161 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.024048 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.023924 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.017406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015376
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160856059 11.3222652856
2 0.5392420437 14.6735224338
3 0.6656907232 18.1143660345
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.152977159690948
@@ 3 2 -108.029820721843137
@@ 3 3 -107.903372042341218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8176 %
Double Excitation Contribution : 3.1824 %
||T1||/||T2|| : 5.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.976159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074267 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.100304 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.043217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8307 %
Double Excitation Contribution : 4.1693 %
||T1||/||T2|| : 4.7943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.961333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.065553 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.043243 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048259 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.049894 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049846 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.070671 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.068431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6527 %
Double Excitation Contribution : 2.3473 %
||T1||/||T2|| : 6.4500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | -0.211671 |
| 3 1 | 2 3 | 32 | | 0.950855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.032348 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.041623 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.038834 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.048211 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.036425 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.030681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030642
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3807164625 10.3598219362
2 0.5347372515 14.5509408022
3 0.6101214893 16.6022502589
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.188346303058566
@@ 3 2 -108.034325514052043
@@ 3 3 -107.958941276303136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.1051 % / 0.4321 %
||T1||/||T2|| : 13.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016869 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5545 %
Double Excitation Contribution (+/-): 0.4206 % / 1.0249 %
||T1||/||T2|| : 8.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.973381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.033044 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024306 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024589 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.033342 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.035621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4089 %
Double Excitation Contribution (+/-): 0.1322 % / 0.4588 %
||T1||/||T2|| : 12.9686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.932667 |
| 3 1 | 3 3 | 33 | | -0.295161 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.024048 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.023924 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.017406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015376
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8784016591 23.9025250352
2 1.0030238572 27.2936675503
3 1.0441317257 28.4122695528
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.690661106504848
@@ 4 2 -107.566038908352425
@@ 4 3 -107.524931039897211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0965 %
Double Excitation Contribution : 2.9035 %
||T1||/||T2|| : 5.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.976575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.072472 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.051291 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.047248 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.036384 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | 0.046187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2339 %
Double Excitation Contribution : 3.7661 %
||T1||/||T2|| : 5.0550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.967307 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 15 1 1 | 22 15 | 6778 | -0.057959 |
| 3 1 2 1 | 6 15 1 1 | 24 15 | 6780 | 0.057873 |
| 3 1 2 1 | 12 16 1 1 | 30 16 | 6834 | -0.048329 |
| 2 1 3 1 | 12 16 1 1 | 45 16 | 6849 | -0.048329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7075 %
Double Excitation Contribution : 4.2925 %
||T1||/||T2|| : 4.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.683223 |
| 3 2 | 1 1 | 19 | | 0.683308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.042135 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.045136 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.055386 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055394 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | 0.045127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041437
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8511718450 23.1615641035
2 1.0004414642 27.2233970633
3 1.0379496211 28.2440459291
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.717890920540725
@@ 4 2 -107.568621301311509
@@ 4 3 -107.531113144505738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5454 %
Double Excitation Contribution (+/-): 0.0899 % / 0.3647 %
||T1||/||T2|| : 14.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.990792 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.017716 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.024002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7377 %
Double Excitation Contribution (+/-): 0.3278 % / 0.9346 %
||T1||/||T2|| : 8.8441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.982631 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 15 1 1 | 22 15 | (-) 6778 | 0.028565 |
| 3 1 2 1 | 6 15 1 1 | 24 15 | (-) 6780 | -0.029627 |
| 3 1 2 1 | 12 16 1 1 | 30 16 | (-) 6834 | 0.024321 |
| 2 1 3 1 | 12 16 1 1 | 45 16 | (-) 6849 | 0.024321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5628 %
Double Excitation Contribution (+/-): 0.4732 % / 0.9640 %
||T1||/||T2|| : 8.2813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.686311 |
| 3 2 | 1 1 | 19 | | 0.686311 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.027477 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.027477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023977
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -108.5690627655608722
Iter. 1: Coupled cluster CCSD energy : -108.5768776124878201
Iter. 2: Coupled cluster CCSD energy : -108.5802975052379793
Iter. 3: Coupled cluster CCSD energy : -108.5802634550222194
Iter. 4: Coupled cluster CCSD energy : -108.5802323857915468
Iter. 5: Coupled cluster CCSD energy : -108.5802354291381135
Iter. 6: Coupled cluster CCSD energy : -108.5802350543032588
Iter. 7: Coupled cluster CCSD energy : -108.5802350070976416
Iter. 8: Coupled cluster CCSD energy : -108.5802350541313075
Iter. 9: Coupled cluster CCSD energy : -108.5802350504768441
CCSD energy converged to within 0.10D-07 is -108.580235050477
Final 2-norm of the CC vector function: 4.74768855D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.5690627656
Total CCSD energy: -108.5802350505
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4363031850 11.8724135993
2 0.5325633672 14.4917864006
3 0.5588280686 15.2064852826
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.143931865468261
@@ 1 2 -108.047671683291412
@@ 1 3 -108.021406981855890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3502 %
Double Excitation Contribution : 3.6498 %
||T1||/||T2|| : 5.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.977857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.040127 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.063445 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092845 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.048900 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.038209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3892 %
Double Excitation Contribution : 3.6108 %
||T1||/||T2|| : 5.1667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.705867 |
| 1 1 | 2 3 | 56 | | -0.671751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049673 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.060717 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.085139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0605 %
Double Excitation Contribution : 3.9395 %
||T1||/||T2|| : 4.9380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.689553 |
| 1 1 | 2 3 | 56 | | 0.680250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.047989 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.053278 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.062358 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047568 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.090003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039696
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4103002079 11.1648365984
2 0.4746660358 12.9163198710
3 0.5115251237 13.9193066750
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.169934842584851
@@ 1 2 -108.105569014697380
@@ 1 3 -108.068709926741761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2473 %
Double Excitation Contribution (+/-): 0.1375 % / 0.6151 %
||T1||/||T2|| : 11.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.924823 |
| 1 1 | 2 3 | 56 | | -0.341972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.035891 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.021399 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.018607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3316 %
Double Excitation Contribution (+/-): 0.1015 % / 0.5669 %
||T1||/||T2|| : 12.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.347456 |
| 1 1 | 2 3 | 56 | | 0.916360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.043213 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7971 %
Double Excitation Contribution (+/-): 0.3532 % / 0.8497 %
||T1||/||T2|| : 9.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.969882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.032728 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.028371 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.033936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021935
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4128547756 11.2343499207
2 0.5449295982 14.8282886641
3 0.6641236320 18.0717233129
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.167380274916454
@@ 2 2 -108.035305452271871
@@ 2 3 -107.916111418490971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4386 %
Double Excitation Contribution : 4.5614 %
||T1||/||T2|| : 4.5742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.969180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084678 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.129525 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.049634 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.045398 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.048832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6886 %
Double Excitation Contribution : 4.3114 %
||T1||/||T2|| : 4.7111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.959368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.076892 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.043929 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.046145 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064292 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.066531 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.043539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8008 %
Double Excitation Contribution : 3.1992 %
||T1||/||T2|| : 5.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | -0.209863 |
| 2 1 | 2 3 | 32 | | 0.946972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048738 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.042890 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.062573 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.044642 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.040447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035773
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3792969439 10.3211948709
2 0.5396007183 14.6832824668
3 0.6083612133 16.5543507133
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.200938106547241
@@ 2 2 -108.040634332133436
@@ 2 3 -107.971873837186706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2331 %
Double Excitation Contribution (+/-): 0.0977 % / 0.6692 %
||T1||/||T2|| : 11.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.971507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023584 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.046162 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.017813 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5528 %
Double Excitation Contribution (+/-): 0.3605 % / 1.0867 %
||T1||/||T2|| : 8.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.971155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.039346 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.025296 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.031150 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.034735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1555 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7153 %
||T1||/||T2|| : 10.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.931946 |
| 2 1 | 3 3 | 33 | | -0.294789 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.032171 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033740 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.021340 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.020745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018380
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4128547756 11.2343499207
2 0.5449295982 14.8282886641
3 0.6641236320 18.0717233129
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.167380274916425
@@ 3 2 -108.035305452271857
@@ 3 3 -107.916111418491084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4386 %
Double Excitation Contribution : 4.5614 %
||T1||/||T2|| : 4.5742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.969180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084678 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.129525 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.049634 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.045398 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.048832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6886 %
Double Excitation Contribution : 4.3114 %
||T1||/||T2|| : 4.7111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.959368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.076892 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.043539 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.043929 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.046145 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064292 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.066531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8008 %
Double Excitation Contribution : 3.1992 %
||T1||/||T2|| : 5.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | -0.209863 |
| 3 1 | 2 3 | 32 | | 0.946972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048738 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.042890 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.062573 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.044642 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.040447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035773
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3792969439 10.3211948709
2 0.5396007183 14.6832824668
3 0.6083612133 16.5543507133
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.200938106547227
@@ 3 2 -108.040634332133408
@@ 3 3 -107.971873837186763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2331 %
Double Excitation Contribution (+/-): 0.0977 % / 0.6692 %
||T1||/||T2|| : 11.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.971507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023584 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.046162 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.017813 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5528 %
Double Excitation Contribution (+/-): 0.3605 % / 1.0867 %
||T1||/||T2|| : 8.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.971155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.039346 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.025296 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.031150 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.034735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1555 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7153 %
||T1||/||T2|| : 10.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.931946 |
| 3 1 | 3 3 | 33 | | -0.294789 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.032171 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033740 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.021340 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.020745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018380
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8679338149 23.6176805062
2 0.9961584054 27.1068491041
3 1.0368183275 28.2132618667
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.712301235573420
@@ 4 2 -107.584076645048441
@@ 4 3 -107.543416722932506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0383 %
Double Excitation Contribution : 6.9617 %
||T1||/||T2|| : 3.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.956152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137229 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.054086 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.073831 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.054086 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.073831 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.065636 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.070818 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | 0.057202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192913
Printed all double excitations greater than 0.052770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1801 %
Double Excitation Contribution : 8.8199 %
||T1||/||T2|| : 3.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.944458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.097583 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.097583 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.111901 |
| 3 1 2 1 | 6 15 1 1 | 24 15 | 6780 | 0.060681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.190977
Printed all double excitations greater than 0.059397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4570 %
Double Excitation Contribution : 16.5430 %
||T1||/||T2|| : 2.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.630666 |
| 3 2 | 1 1 | 19 | | 0.630728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.283010 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.090019 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.110750 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.090012 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.110745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.182710
Printed all double excitations greater than 0.081346
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8469805690 23.0475136818
2 0.9941073885 27.0510380938
3 1.0376822670 28.2367708562
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.733254481462581
@@ 4 2 -107.586127662001871
@@ 4 3 -107.542552783439078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2140 %
Double Excitation Contribution (+/-): 0.0985 % / 0.6875 %
||T1||/||T2|| : 11.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.989130 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.027501 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038757 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.017977 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.019180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8050 %
Double Excitation Contribution (+/-): 0.2880 % / 1.9070 %
||T1||/||T2|| : 6.6751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.978629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.050394 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.050394 |
| 3 1 2 1 | 6 15 1 1 | 24 15 | (-) 6780 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1056 %
Double Excitation Contribution (+/-): 0.4032 % / 1.4912 %
||T1||/||T2|| : 7.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.685363 |
| 3 2 | 1 1 | 19 | | 0.685362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.035108 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.029131 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035108 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.029131 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.031562 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.031562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027528
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -108.5802350504768441
Iter. 1: Coupled cluster CC3 energy : -108.5870031938642626
Iter. 2: Coupled cluster CC3 energy : -108.5871379892725486
Iter. 3: Coupled cluster CC3 energy : -108.5872626755602823
Iter. 4: Coupled cluster CC3 energy : -108.5872772343649899
Iter. 5: Coupled cluster CC3 energy : -108.5872736273112196
Iter. 6: Coupled cluster CC3 energy : -108.5872736995094812
Iter. 7: Coupled cluster CC3 energy : -108.5872739016007529
Iter. 8: Coupled cluster CC3 energy : -108.5872738801854211
Iter. 9: Coupled cluster CC3 energy : -108.5872738821662438
CC3 energy converged to within 0.10D-07 is -108.587273882166
Final 2-norm of the CC vector function: 1.79782569D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.5802350505
Total CC3 energy: -108.5872738822
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.558828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4358863621 11.8610712721
2 0.5308991379 14.4465004183
3 0.5569342441 15.1549516959
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.151387520025906
@@ 1 2 -108.056374744258576
@@ 1 3 -108.030339638065541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5439 %
Double Excitation Contribution : 4.4561 %
||T1||/||T2|| : 4.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052545 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072849 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101658 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051701 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048934 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042244 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195493
Printed all double excitations greater than 0.042219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5511 %
Double Excitation Contribution : 4.4489 %
||T1||/||T2|| : 4.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.704515 |
| 1 1 | 2 3 | 56 | | -0.666748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062341 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.069490 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0955 %
Double Excitation Contribution : 4.9045 %
||T1||/||T2|| : 4.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.655642 |
| 1 1 | 2 3 | 56 | | 0.705808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058012 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.058559 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.079367 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.051265 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.099182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044292
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= 0.556934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435886 11.861049
2 0.530898 14.446461
3 0.556932 15.154884
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 -108.030342115406285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5439 %
Double Excitation Contribution : 4.4561 %
||T1||/||T2|| : 4.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052545 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072849 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101658 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051701 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048934 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042244 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195493
Printed all double excitations greater than 0.042219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5510 %
Double Excitation Contribution : 4.4490 %
||T1||/||T2|| : 4.6343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.704556 |
| 1 1 | 2 3 | 56 | | -0.666703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062345 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.069494 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0955 %
Double Excitation Contribution : 4.9045 %
||T1||/||T2|| : 4.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.655620 |
| 1 1 | 2 3 | 56 | | 0.705828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058010 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.058557 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.079366 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.051266 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.099185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044292
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= 0.530898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435891 11.861188
2 0.530909 14.446769
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.056364875683457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5512 %
Double Excitation Contribution : 4.4488 %
||T1||/||T2|| : 4.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052429 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072754 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101578 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051678 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048912 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042201 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5588 %
Double Excitation Contribution : 4.4412 %
||T1||/||T2|| : 4.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.704653 |
| 1 1 | 2 3 | 56 | | -0.666664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062214 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.069424 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042148
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435897 11.861358
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.151376989827781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5772 %
Double Excitation Contribution : 4.4228 %
||T1||/||T2|| : 4.6486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.051972 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072430 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101283 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051600 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048802 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042074 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042061
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.511525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107975602 11.1783702422
2 0.4757350096 12.9454081275
3 0.5110151454 13.9054294593
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.176476322001122
@@ 1 2 -108.111538872597208
@@ 1 3 -108.076258736741096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1002 %
Double Excitation Contribution (+/-): 0.1678 % / 0.7320 %
||T1||/||T2|| : 10.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.924570 |
| 1 1 | 2 3 | 56 | | -0.339980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039840 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023651 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019643 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019269 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2080 %
Double Excitation Contribution (+/-): 0.1246 % / 0.6674 %
||T1||/||T2|| : 11.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.338481 |
| 1 1 | 2 3 | 56 | | 0.919745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047821 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4076 %
Double Excitation Contribution (+/-): 0.4837 % / 1.1087 %
||T1||/||T2|| : 7.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.968157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.038648 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.036806 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.043094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025238
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= 0.511015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410797 11.178357
2 0.475734 12.945394
3 0.511014 13.905389
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.076260216553848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1002 %
Double Excitation Contribution (+/-): 0.1678 % / 0.7320 %
||T1||/||T2|| : 10.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.924571 |
| 1 1 | 2 3 | 56 | | -0.339978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039840 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023651 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019643 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019269 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2080 %
Double Excitation Contribution (+/-): 0.1246 % / 0.6674 %
||T1||/||T2|| : 11.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.338479 |
| 1 1 | 2 3 | 56 | | 0.919745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047821 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4076 %
Double Excitation Contribution (+/-): 0.4837 % / 1.1087 %
||T1||/||T2|| : 7.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.968157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.038648 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.036806 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.043094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025238
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= 0.475734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410792 11.178215
2 0.475720 12.945007
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.111553596110710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1016 %
Double Excitation Contribution (+/-): 0.1675 % / 0.7309 %
||T1||/||T2|| : 10.5028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.924584 |
| 1 1 | 2 3 | 56 | | -0.339966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039797 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023631 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019635 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019250 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2093 %
Double Excitation Contribution (+/-): 0.1243 % / 0.6665 %
||T1||/||T2|| : 11.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.338539 |
| 1 1 | 2 3 | 56 | | 0.919729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047777 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017785
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410785 11.178031
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.176488772165769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1043 %
Double Excitation Contribution (+/-): 0.1669 % / 0.7288 %
||T1||/||T2|| : 10.5187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.924617 |
| 1 1 | 2 3 | 56 | | -0.339917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039719 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023591 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019619 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019215 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018928
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.664124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4126305605 11.2282487194
2 0.5430971159 14.7784242828
3 0.6636315974 18.0583343721
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.174643321632715
@@ 2 2 -108.044176766312816
@@ 2 3 -107.923642284716593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6051 %
Double Excitation Contribution : 5.3949 %
||T1||/||T2|| : 4.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1883 %
Double Excitation Contribution : 5.8117 %
||T1||/||T2|| : 4.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.950868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.053181 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052287 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.082533 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.078704 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1532 %
Double Excitation Contribution : 3.8468 %
||T1||/||T2|| : 4.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | -0.208732 |
| 2 1 | 2 3 | 32 | | 0.943943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.053819 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.039422 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.048869 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.069002 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.048617 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.043151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039227
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= 0.663632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412630 11.228244
2 0.543097 14.778411
3 0.663632 18.058335
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 -107.923642244271988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6051 %
Double Excitation Contribution : 5.3949 %
||T1||/||T2|| : 4.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1883 %
Double Excitation Contribution : 5.8117 %
||T1||/||T2|| : 4.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.950868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.053181 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052287 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.082533 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.078704 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1532 %
Double Excitation Contribution : 3.8468 %
||T1||/||T2|| : 4.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | -0.208732 |
| 2 1 | 2 3 | 32 | | 0.943943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.053819 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.039422 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.048869 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.069002 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.048617 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.043151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039227
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= 0.543097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412616 11.227865
2 0.543122 14.779103
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.044151808462331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6397 %
Double Excitation Contribution : 5.3603 %
||T1||/||T2|| : 4.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095113 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139244 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052533 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047952 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2558 %
Double Excitation Contribution : 5.7442 %
||T1||/||T2|| : 4.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.951252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.097684 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052814 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052102 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.081656 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.078211 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194171
Printed all double excitations greater than 0.047934
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412606 11.227589
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.174667579428359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6740 %
Double Excitation Contribution : 5.3260 %
||T1||/||T2|| : 4.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094649 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138834 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052425 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047862 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046156
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.608361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3802274831 10.3465161299
2 0.5380623838 14.6414222548
3 0.6082394181 16.5510364986
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.207046399064296
@@ 2 2 -108.049211498355433
@@ 2 3 -107.979034464026867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1194 % / 0.7897 %
||T1||/||T2|| : 10.4400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0394 %
Double Excitation Contribution (+/-): 0.4942 % / 1.4664 %
||T1||/||T2|| : 7.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.968090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.039978 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.041114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.1514 % / 0.8554 %
||T1||/||T2|| : 9.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.930900 |
| 2 1 | 3 3 | 33 | | -0.295064 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.036763 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036890 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.023052 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020068
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= 0.608239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380227 10.346512
2 0.538062 14.641411
3 0.608239 16.551035
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.979034524871679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1194 % / 0.7897 %
||T1||/||T2|| : 10.4400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0394 %
Double Excitation Contribution (+/-): 0.4942 % / 1.4664 %
||T1||/||T2|| : 7.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.968090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.039978 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.041114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.1514 % / 0.8554 %
||T1||/||T2|| : 9.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.930900 |
| 2 1 | 3 3 | 33 | | -0.295064 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.036763 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036890 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.023052 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020068
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= 0.538062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380203 10.345850
2 0.538065 14.641485
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.049209198774037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.1189 % / 0.7872 %
||T1||/||T2|| : 10.4581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026332 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049834 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0527 %
Double Excitation Contribution (+/-): 0.4906 % / 1.4567 %
||T1||/||T2|| : 7.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.968180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050209 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033308 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.039729 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.040964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027909
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380155 10.344534
Converged root to diff. 0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.207119234658734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1013 %
Double Excitation Contribution (+/-): 0.1177 % / 0.7809 %
||T1||/||T2|| : 10.5011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026173 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049630 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018960
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.664124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4126305605 11.2282487194
2 0.5430971159 14.7784242828
3 0.6636315974 18.0583343721
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.174643321632743
@@ 3 2 -108.044176766312845
@@ 3 3 -107.923642284716664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6051 %
Double Excitation Contribution : 5.3949 %
||T1||/||T2|| : 4.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1883 %
Double Excitation Contribution : 5.8117 %
||T1||/||T2|| : 4.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.950868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049605 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.053181 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052287 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.082533 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.078704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1532 %
Double Excitation Contribution : 3.8468 %
||T1||/||T2|| : 4.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | -0.208732 |
| 3 1 | 2 3 | 32 | | 0.943943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.039422 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.053819 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.048869 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.069002 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.048617 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.043151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039227
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= 0.663632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412630 11.228244
2 0.543097 14.778411
3 0.663632 18.058335
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 -107.923642244272060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6051 %
Double Excitation Contribution : 5.3949 %
||T1||/||T2|| : 4.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1883 %
Double Excitation Contribution : 5.8117 %
||T1||/||T2|| : 4.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.950868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049605 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.053181 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052287 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.082533 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.078704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1532 %
Double Excitation Contribution : 3.8468 %
||T1||/||T2|| : 4.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | -0.208732 |
| 3 1 | 2 3 | 32 | | 0.943943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.039422 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.053819 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.048869 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.069002 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.048617 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.043151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039227
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= 0.543097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412616 11.227865
2 0.543122 14.779103
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.044151808462360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6397 %
Double Excitation Contribution : 5.3603 %
||T1||/||T2|| : 4.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095113 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139244 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052533 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047952 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2558 %
Double Excitation Contribution : 5.7442 %
||T1||/||T2|| : 4.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.951252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.097684 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049420 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052814 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052102 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.081656 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.078211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194171
Printed all double excitations greater than 0.047934
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412606 11.227589
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.174667579428387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6740 %
Double Excitation Contribution : 5.3260 %
||T1||/||T2|| : 4.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094649 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138834 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052425 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047862 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046156
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.608361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3802274831 10.3465161299
2 0.5380623838 14.6414222548
3 0.6082394181 16.5510364986
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.207046399064325
@@ 3 2 -108.049211498355461
@@ 3 3 -107.979034464026896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1194 % / 0.7897 %
||T1||/||T2|| : 10.4400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0394 %
Double Excitation Contribution (+/-): 0.4942 % / 1.4664 %
||T1||/||T2|| : 7.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.968090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.039978 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.041114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.1514 % / 0.8554 %
||T1||/||T2|| : 9.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.930900 |
| 3 1 | 3 3 | 33 | | -0.295064 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.036763 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036890 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.023052 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020068
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= 0.608239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380227 10.346512
2 0.538062 14.641411
3 0.608239 16.551035
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.979034524871707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1194 % / 0.7897 %
||T1||/||T2|| : 10.4400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0394 %
Double Excitation Contribution (+/-): 0.4942 % / 1.4664 %
||T1||/||T2|| : 7.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.968090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.039978 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.041114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.1514 % / 0.8554 %
||T1||/||T2|| : 9.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.930900 |
| 3 1 | 3 3 | 33 | | -0.295064 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.036763 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036890 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.023052 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020068
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= 0.538062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380203 10.345850
2 0.538065 14.641485
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.049209198774065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.1189 % / 0.7872 %
||T1||/||T2|| : 10.4581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026332 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049834 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0527 %
Double Excitation Contribution (+/-): 0.4906 % / 1.4567 %
||T1||/||T2|| : 7.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.968180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050209 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033308 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.039729 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.040964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027909
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380155 10.344534
Converged root to diff. 0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.207119234658762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1013 %
Double Excitation Contribution (+/-): 0.1177 % / 0.7809 %
||T1||/||T2|| : 10.5011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026173 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049630 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018960
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.036818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8635894397 23.4994640427
2 0.9778660662 26.6090892324
3 1.0120147289 27.5383216142
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.723684442490978
@@ 4 2 -107.609407815998452
@@ 4 3 -107.575259153269329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5207 %
Double Excitation Contribution : 11.4793 %
||T1||/||T2|| : 2.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.933057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.218520 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.072249 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.097908 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.072249 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.097908 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.188171
Printed all double excitations greater than 0.067762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5510 %
Double Excitation Contribution : 45.4490 %
||T1||/||T2|| : 1.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.715084 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.291148 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.291148 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.411714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.147717
Printed all double excitations greater than 0.134832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7477 %
Double Excitation Contribution : 42.2523 %
||T1||/||T2|| : 1.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.342131 |
| 3 2 | 1 1 | 19 | | 0.342144 |
| 4 1 | 1 2 | 7 | | -0.523461 |
| 4 1 | 1 3 | 13 | | -0.242371 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.553482 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.149437 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.149435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.151984
Printed all double excitations greater than 0.130003
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= 1.012015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863638 23.500772
2 0.978259 26.619770
3 1.012291 27.545830
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= 1.012291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863637 23.500758
2 0.978254 26.619657
3 1.012288 27.545751
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.574986127198855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5795 %
Double Excitation Contribution : 11.4205 %
||T1||/||T2|| : 2.7850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.933357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.217505 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.072099 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.097689 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.072100 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.097689 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.188233
Printed all double excitations greater than 0.067589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2714 %
Double Excitation Contribution : 44.7286 %
||T1||/||T2|| : 1.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.720329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.288082 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.288081 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.407893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.148689
Printed all double excitations greater than 0.133759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6585 %
Double Excitation Contribution : 42.3415 %
||T1||/||T2|| : 1.1669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.345579 |
| 3 2 | 1 1 | 19 | | 0.345585 |
| 4 1 | 1 2 | 7 | | -0.518405 |
| 4 1 | 1 3 | 13 | | -0.241458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.553621 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.149980 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.149980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.151866
Printed all double excitations greater than 0.130141
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= 0.978254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863702 23.502536
2 0.978767 26.633604
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= 0.978767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863701 23.502512
2 0.978760 26.633406
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.608514207043783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6575 %
Double Excitation Contribution : 11.3425 %
||T1||/||T2|| : 2.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.933758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.216165 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.071884 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.097393 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.071884 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.097393 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.188316
Printed all double excitations greater than 0.067357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.2307 %
Double Excitation Contribution : 43.7693 %
||T1||/||T2|| : 1.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.727274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.283994 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.283994 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.402670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.149974
Printed all double excitations greater than 0.132317
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.863701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863905 23.508042
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.863905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863904 23.508033
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.723369525522799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9006 %
Double Excitation Contribution : 11.0994 %
||T1||/||T2|| : 2.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.935014 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.211952 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.071205 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.096453 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.071205 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.096453 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.067059 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.188574
Printed all double excitations greater than 0.066631
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.037682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8470966938 23.0506735966
2 0.9773871760 26.5960579668
3 1.0330510946 28.1107502448
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.740177188415700
@@ 4 2 -107.609886706211441
@@ 4 3 -107.554222787526470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0497 %
Double Excitation Contribution (+/-): 0.1240 % / 0.8264 %
||T1||/||T2|| : 10.2092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.988279 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030963 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041727 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7314 %
Double Excitation Contribution (+/-): 0.4154 % / 12.8532 %
||T1||/||T2|| : 2.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.922585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.211226 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.211221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.186259
Printed all double excitations greater than 0.072852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5278 %
Double Excitation Contribution (+/-): 0.6321 % / 4.8401 %
||T1||/||T2|| : 4.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654141 |
| 3 2 | 1 1 | 19 | | 0.654132 |
| 4 1 | 1 2 | 7 | | -0.228557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.106275 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.106274 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.048170 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194451
Printed all double excitations greater than 0.046786
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= 1.033051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847094 23.050605
2 0.977472 26.598369
3 1.033079 28.111508
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.554194923049096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0497 %
Double Excitation Contribution (+/-): 0.1240 % / 0.8263 %
||T1||/||T2|| : 10.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.988279 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030963 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041727 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8139 %
Double Excitation Contribution (+/-): 0.4146 % / 12.7715 %
||T1||/||T2|| : 2.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.923022 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.210416 |
| 3 2 1 1 | 1 3 3 2 | 31 18 | (-) 1357 | -0.072626 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.210409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.186348
Printed all double excitations greater than 0.072625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6042 %
Double Excitation Contribution (+/-): 0.6294 % / 4.7663 %
||T1||/||T2|| : 4.1872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.655127 |
| 3 2 | 1 1 | 19 | | 0.655127 |
| 4 1 | 1 2 | 7 | | -0.224375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.104726 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.104718 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.048266 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
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= 0.977472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847100 23.050772
2 0.978425 26.624308
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= 0.978425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847101 23.050786
2 0.978420 26.624176
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.608853405030288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0522 %
Double Excitation Contribution (+/-): 0.1235 % / 0.8243 %
||T1||/||T2|| : 10.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.988293 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030917 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041685 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7325 %
Double Excitation Contribution (+/-): 0.4044 % / 11.8631 %
||T1||/||T2|| : 2.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.927867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.201222 |
| 3 2 1 1 | 1 3 3 2 | 31 18 | (-) 1357 | -0.070201 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.201211 |
| 3 2 1 1 | 3 1 2 3 | 18 31 | (-) 2358 | 0.070199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.187331
Printed all double excitations greater than 0.070050
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847107 23.050960
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.740166663981768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0596 %
Double Excitation Contribution (+/-): 0.1222 % / 0.8182 %
||T1||/||T2|| : 10.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.988321 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030761 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041559 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019395
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.2716434428
Total MP2 energy: -108.5678632234
Total CC2 energy: -108.5690627656
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4371638 | 11.89583 | 95946.370 | 97.29 |
| ^1A1 | 2 | 0.5308246 | 14.44447 | 116502.529 | 96.67 |
| ^1A1 | 3 | 0.5590879 | 15.21356 | 122705.618 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4102151 | 11.16252 | 90031.797 | 99.40 |
| ^3A1 | 2 | 0.4750601 | 12.92704 | 104263.645 | 99.50 |
| ^3A1 | 3 | 0.5079090 | 13.82091 | 111473.135 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4160856 | 11.32227 | 91320.234 | 96.82 |
| ^1B1 | 2 | 0.5392420 | 14.67352 | 118349.948 | 95.83 |
| ^1B1 | 3 | 0.6656907 | 18.11437 | 146102.225 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3807165 | 10.35982 | 83557.604 | 99.46 |
| ^3B1 | 2 | 0.5347373 | 14.55094 | 117361.260 | 98.55 |
| ^3B1 | 3 | 0.6101215 | 16.60225 | 133906.188 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4160856 | 11.32227 | 91320.234 | 96.82 |
| ^1B2 | 2 | 0.5392420 | 14.67352 | 118349.948 | 95.83 |
| ^1B2 | 3 | 0.6656907 | 18.11437 | 146102.225 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3807165 | 10.35982 | 83557.604 | 99.46 |
| ^3B2 | 2 | 0.5347373 | 14.55094 | 117361.260 | 98.55 |
| ^3B2 | 3 | 0.6101215 | 16.60225 | 133906.188 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8784017 | 23.90253 | 192786.879 | 97.10 |
| ^1A2 | 2 | 1.0030239 | 27.29367 | 220138.289 | 96.23 |
| ^1A2 | 3 | 1.0441317 | 28.41227 | 229160.423 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8511718 | 23.16156 | 186810.625 | 99.55 |
| ^3A2 | 2 | 1.0004415 | 27.22340 | 219571.520 | 98.74 |
| ^3A2 | 3 | 1.0379496 | 28.24405 | 227803.608 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.1318989320
2 ^1A1 -108.0382381806
3 ^1A1 -108.0099748295
1 ^3A1 -108.1588477131
2 ^3A1 -108.0940026408
3 ^3A1 -108.0611537880
1 ^1B1 -108.1529771597
2 ^1B1 -108.0298207218
3 ^1B1 -107.9033720423
1 ^3B1 -108.1883463031
2 ^3B1 -108.0343255141
3 ^3B1 -107.9589412763
1 ^1B2 -108.1529771597
2 ^1B2 -108.0298207218
3 ^1B2 -107.9033720423
1 ^3B2 -108.1883463031
2 ^3B2 -108.0343255141
3 ^3B2 -107.9589412763
1 ^1A2 -107.6906611065
2 ^1A2 -107.5660389084
3 ^1A2 -107.5249310399
1 ^3A2 -107.7178909205
2 ^3A2 -107.5686213013
3 ^3A2 -107.5311131445
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.5690627656
Total CCSD energy: -108.5802350505
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4363032 | 11.87241 | 95757.480 | 96.35 |
| ^1A1 | 2 | 0.5325634 | 14.49179 | 116884.148 | 96.39 |
| ^1A1 | 3 | 0.5588281 | 15.20649 | 122648.583 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4103002 | 11.16484 | 90050.486 | 99.25 |
| ^3A1 | 2 | 0.4746660 | 12.91632 | 104177.152 | 99.33 |
| ^3A1 | 3 | 0.5115251 | 13.91931 | 112266.787 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4128548 | 11.23435 | 90611.149 | 95.44 |
| ^1B1 | 2 | 0.5449296 | 14.82829 | 119598.222 | 95.69 |
| ^1B1 | 3 | 0.6641236 | 18.07172 | 145758.288 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3792969 | 10.32119 | 83246.056 | 99.23 |
| ^3B1 | 2 | 0.5396007 | 14.68328 | 118428.668 | 98.55 |
| ^3B1 | 3 | 0.6083612 | 16.55435 | 133519.852 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4128548 | 11.23435 | 90611.149 | 95.44 |
| ^1B2 | 2 | 0.5449296 | 14.82829 | 119598.222 | 95.69 |
| ^1B2 | 3 | 0.6641236 | 18.07172 | 145758.288 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3792969 | 10.32119 | 83246.056 | 99.23 |
| ^3B2 | 2 | 0.5396007 | 14.68328 | 118428.668 | 98.55 |
| ^3B2 | 3 | 0.6083612 | 16.55435 | 133519.852 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8679338 | 23.61768 | 190489.452 | 93.04 |
| ^1A2 | 2 | 0.9961584 | 27.10685 | 218631.497 | 91.18 |
| ^1A2 | 3 | 1.0368183 | 28.21326 | 227555.318 | 83.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8469806 | 23.04751 | 185890.746 | 99.21 |
| ^3A2 | 2 | 0.9941074 | 27.05104 | 218181.351 | 97.80 |
| ^3A2 | 3 | 1.0376823 | 28.23677 | 227744.931 | 98.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.1439318655
2 ^1A1 -108.0476716833
3 ^1A1 -108.0214069819
1 ^3A1 -108.1699348426
2 ^3A1 -108.1055690147
3 ^3A1 -108.0687099267
1 ^1B1 -108.1673802749
2 ^1B1 -108.0353054523
3 ^1B1 -107.9161114185
1 ^3B1 -108.2009381065
2 ^3B1 -108.0406343321
3 ^3B1 -107.9718738372
1 ^1B2 -108.1673802749
2 ^1B2 -108.0353054523
3 ^1B2 -107.9161114185
1 ^3B2 -108.2009381065
2 ^3B2 -108.0406343321
3 ^3B2 -107.9718738372
1 ^1A2 -107.7123012356
2 ^1A2 -107.5840766450
3 ^1A2 -107.5434167229
1 ^3A2 -107.7332544815
2 ^3A2 -107.5861276620
3 ^3A2 -107.5425527834
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.5802350505
Total CC3 energy: -108.5872738822
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4358969 | 11.86136 | 95668.309 | 95.58 |
| ^1A1 | 2 | 0.5309090 | 14.44677 | 116521.057 | 95.56 |
| ^1A1 | 3 | 0.5569318 | 15.15488 | 122232.393 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4107851 | 11.17803 | 90156.910 | 99.10 |
| ^3A1 | 2 | 0.4757203 | 12.94501 | 104408.533 | 99.21 |
| ^3A1 | 3 | 0.5110137 | 13.90539 | 112154.535 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4126063 | 11.22759 | 90556.615 | 94.67 |
| ^1B1 | 2 | 0.5431221 | 14.77910 | 119201.516 | 94.26 |
| ^1B1 | 3 | 0.6636316 | 18.05834 | 145650.308 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3801546 | 10.34453 | 83434.300 | 99.10 |
| ^3B1 | 2 | 0.5380647 | 14.64148 | 118091.547 | 98.05 |
| ^3B1 | 3 | 0.6082394 | 16.55103 | 133493.107 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4126063 | 11.22759 | 90556.615 | 94.67 |
| ^1B2 | 2 | 0.5431221 | 14.77910 | 119201.516 | 94.26 |
| ^1B2 | 3 | 0.6636316 | 18.05834 | 145650.308 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3801546 | 10.34453 | 83434.300 | 99.10 |
| ^3B2 | 2 | 0.5380647 | 14.64148 | 118091.547 | 98.05 |
| ^3B2 | 3 | 0.6082394 | 16.55103 | 133493.107 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8639044 | 23.50803 | 189605.088 | 88.90 |
| ^1A2 | 2 | 0.9787597 | 26.63341 | 214812.917 | 56.23 |
| ^1A2 | 3 | 1.0122878 | 27.54575 | 222171.480 | 57.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8471072 | 23.05096 | 185918.543 | 99.06 |
| ^3A2 | 2 | 0.9784205 | 26.62418 | 214738.472 | 87.73 |
| ^3A2 | 3 | 1.0330790 | 28.11151 | 226734.622 | 94.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.1513769898
2 ^1A1 -108.0563648757
3 ^1A1 -108.0303421154
1 ^3A1 -108.1764887722
2 ^3A1 -108.1115535961
3 ^3A1 -108.0762602166
1 ^1B1 -108.1746675794
2 ^1B1 -108.0441518085
3 ^1B1 -107.9236422443
1 ^3B1 -108.2071192347
2 ^3B1 -108.0492091988
3 ^3B1 -107.9790345249
1 ^1B2 -108.1746675794
2 ^1B2 -108.0441518085
3 ^1B2 -107.9236422443
1 ^3B2 -108.2071192347
2 ^3B2 -108.0492091988
3 ^3B2 -107.9790345249
1 ^1A2 -107.7233695255
2 ^1A2 -107.6085142070
3 ^1A2 -107.5749861272
1 ^3A2 -107.7401666640
2 ^3A2 -107.6088534050
3 ^3A2 -107.5541949230
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9668.971 1013.398
Date and time (Linux) : Wed Oct 9 15:21:23 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 41 minutes 10 seconds
Total wall time used in DALTON: 16 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 15:21:23 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink