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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:10:00 2019
Host name : nazare077.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 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.51437913 Isotope 1
6 : 0.00000000 0.00000000 -0.68562087 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 -0.6856208708
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.764705 0.000000 1.000000 0.000000
IC 2.764705 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 182796.72 MHz ( 6.097442 cm-1)
@ Nuclear repulsion energy : 40.000000000000 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 0.00130781 0.00332412 0.01108807
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 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
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
-0.040899
Huckel EWMO eigenvalues for symmetry : 2
-0.848368 -0.174732
Huckel EWMO eigenvalues for symmetry : 3
-0.848368 -0.174732
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:10:00 2019
Host name : nazare077.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 -109.550102679 5.88D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.943616
@ MULPOP C -0.03; O 0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -110.561574627 1.96D+00 -1.01D+00 5 1 1 0
Virial theorem: -V/T = 1.894505
@ MULPOP C -0.76; O 0.76;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -110.658771864 2.75D-01 -9.72D-02 5 1 1 0
Virial theorem: -V/T = 1.918017
@ MULPOP C -0.89; O 0.89;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -110.664361385 8.50D-02 -5.59D-03 5 1 1 0
Virial theorem: -V/T = 1.917650
@ MULPOP C -0.89; O 0.89;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -110.664859647 2.12D-02 -4.98D-04 5 1 1 0
Virial theorem: -V/T = 1.917918
@ MULPOP C -0.92; O 0.92;
-----------------------------------------------------------------------------
@ 6 -110.664896203 3.13D-03 -3.66D-05 5 1 1 0
Virial theorem: -V/T = 1.917880
@ MULPOP C -0.92; O 0.92;
-----------------------------------------------------------------------------
@ 7 -110.664896990 4.29D-04 -7.87D-07 5 1 1 0
Virial theorem: -V/T = 1.917896
@ MULPOP C -0.93; O 0.93;
-----------------------------------------------------------------------------
@ 8 -110.664897006 5.10D-05 -1.57D-08 5 1 1 0
Virial theorem: -V/T = 1.917893
@ MULPOP C -0.93; O 0.93;
-----------------------------------------------------------------------------
@ 9 -110.664897006 7.75D-06 -2.52D-10 5 1 1 0
Virial theorem: -V/T = 1.917893
@ MULPOP C -0.93; O 0.93;
-----------------------------------------------------------------------------
@ 10 -110.664897006 9.96D-07 -6.42D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -110.664897006032 9.96D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66872863 -11.31848877 -1.67740959 -0.78629991 -0.46983094
0.26123387 0.36616059 0.68977471 0.82542197 1.02993411
1.28455267 1.48680566 1.92885098 2.26823759 2.79286990
2.88060198 3.20038999 3.31567186 3.56791100 3.62057204
4.44587467 6.37202351 6.68717909 6.87189972 7.27001310
2 B1 -1.00044342 0.25349947 0.51066861 0.82878518 1.33874120
1.57586291 2.67118396 2.94443706 3.40121866 3.69537785
4.38708678 5.58830159 5.79347881 6.98595817 8.59511847
9.73059079
3 B2 -1.00044342 0.25349947 0.51066861 0.82878518 1.33874120
1.57586291 2.67118396 2.94443706 3.40121866 3.69537785
4.38708678 5.58830159 5.79347881 6.98595817 8.59511847
9.73059079
4 A2 0.82542197 1.92885098 3.20038999 3.62057204 6.68717909
7.27001310
E(LUMO) : 0.25349947 au (symmetry 3)
- E(HOMO) : -0.46983094 au (symmetry 1)
------------------------------------------
gap : 0.72333041 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.384 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -110.664897006032
@ Nuclear repulsion: 40.000000000000
@ Electronic energy: -150.664897006032
@ Final gradient norm: 0.000000996491
Date and time (Linux) : Wed Oct 9 15:10:00 2019
Host name : nazare077.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 0.0018 0.9766 -0.0919 0.0574 -0.0249 0.1085 -0.0271
2 C :s -0.0059 -0.0462 0.6672 -0.3391 -0.6568 0.2665 0.1620
3 C :s -0.0040 0.0088 -0.0723 0.0789 0.0139 -0.3747 0.3486
4 C :s 0.0036 0.0140 -0.2180 0.1862 -0.2897 3.7273 -2.0363
5 C :pz 0.0026 0.0781 0.6852 -0.6746 0.7490 0.2117 -0.3884
6 C :pz -0.0188 -0.0974 -0.1752 0.2768 -0.2100 0.0813 -0.3511
7 C :pz -0.0010 -0.0275 -0.2110 0.2215 -0.0979 1.5469 1.7258
8 C :dxx 0.0013 0.0004 -0.0015 0.0017 -0.0006 -0.0569 0.0852
9 C :dyy 0.0013 0.0004 -0.0015 0.0017 -0.0006 -0.0569 0.0852
10 C :dzz -0.0003 0.0082 0.0405 -0.0309 0.0176 -0.0443 0.0764
11 C :dxx -0.0017 -0.0032 0.0171 -0.0083 0.0100 -0.3075 0.4883
12 C :dyy -0.0017 -0.0032 0.0171 -0.0083 0.0100 -0.3075 0.4883
13 C :dzz -0.0038 -0.0088 0.0222 0.0132 0.0114 -0.1936 0.7079
14 C :fxxz 0.0022 0.0056 -0.0013 -0.0067 0.0086 -0.0068 0.0301
15 C :fyyz 0.0022 0.0056 -0.0013 -0.0067 0.0086 -0.0068 0.0301
16 C :fzzz 0.0014 0.0062 0.0033 -0.0085 0.0090 0.0098 0.0561
17 O :s 0.9922 -0.0347 -0.0800 0.0523 -0.0160 -0.0187 0.0575
18 O :s -0.0143 -0.0253 0.7551 0.3841 0.2291 -0.2869 0.0558
19 O :s 0.0140 0.0066 -0.0466 0.0103 -0.0053 0.2405 0.0376
20 O :s 0.0136 0.0526 -0.4411 0.2905 0.0279 -3.5327 -1.4400
21 O :pz -0.0263 -0.0394 -0.4506 1.0691 -0.0878 -0.1861 0.1268
22 O :pz 0.0241 0.0161 0.1358 -0.1506 0.0465 0.0177 -0.3790
23 O :pz 0.0061 0.0046 0.2367 -0.2180 0.0931 -0.0018 -0.4980
24 O :dxx -0.0001 -0.0006 -0.0006 0.0054 -0.0035 0.0230 0.0022
25 O :dyy -0.0001 -0.0006 -0.0006 0.0054 -0.0035 0.0230 0.0022
26 O :dzz 0.0035 0.0071 0.0191 -0.0196 0.0127 0.0212 0.0014
27 O :dxx 0.0023 0.0036 -0.0054 0.0018 0.0001 0.2101 0.0320
28 O :dyy 0.0023 0.0036 -0.0054 0.0018 0.0001 0.2101 0.0320
29 O :dzz 0.0008 0.0026 0.0038 0.0022 0.0053 0.2212 0.1608
30 O :fxxz -0.0005 0.0028 0.0016 -0.0038 0.0051 -0.0007 0.0130
31 O :fyyz -0.0005 0.0028 0.0016 -0.0038 0.0051 -0.0007 0.0130
Orbital 8 9 10 11 12 13 14
1 C :s 0.2073 0.0000 0.1759 -0.3657 0.2910 0.0000 -0.3060
2 C :s 1.0610 0.0000 0.9081 -2.1155 0.9763 0.0000 -0.7540
3 C :s 0.6736 0.0000 -1.3729 1.0777 2.0747 -0.0000 -5.6700
4 C :s -1.7735 -0.0000 3.0841 -2.2018 -0.0594 0.0000 0.6285
5 C :pz 0.5602 -0.0000 0.1573 0.3470 1.4744 0.0000 -0.2023
6 C :pz -2.0454 0.0000 -0.3903 0.7323 -2.3825 0.0000 0.3667
7 C :pz -0.8695 0.0000 1.8589 0.5826 0.4487 0.0000 0.0341
8 C :dxx 0.0347 0.0000 -0.1068 0.2311 0.1157 -0.0162 -0.2231
9 C :dyy 0.0347 -0.0000 -0.1068 0.2311 0.1157 0.0162 -0.2231
10 C :dzz -0.0771 0.0000 0.0082 0.2781 0.1551 0.0000 0.0471
11 C :dxx 0.3976 -0.5188 -0.7606 1.1505 1.6633 -0.4194 -1.6977
12 C :dyy 0.3976 0.5188 -0.7606 1.1505 1.6633 0.4194 -1.6977
13 C :dzz -0.0099 0.0000 0.5041 2.0644 0.2236 0.0000 -0.3632
14 C :fxxz 0.1064 -0.0452 0.0177 0.0233 0.0997 -0.0751 0.0046
15 C :fyyz 0.1064 0.0452 0.0177 0.0233 0.0997 0.0751 0.0046
16 C :fzzz 0.0458 -0.0000 0.1386 0.0796 0.0638 0.0000 0.2317
17 O :s 0.1558 -0.0000 -0.0364 -0.0997 0.5889 -0.0000 -0.3456
18 O :s 0.4095 -0.0000 0.2870 -0.3434 2.2697 -0.0000 -1.3757
19 O :s 0.1835 0.0000 0.3340 -0.4501 1.3828 0.0000 -1.3247
20 O :s -0.0486 -0.0000 -4.8927 -1.5316 -12.7754 -0.0000 11.0544
21 O :pz -0.2844 0.0000 0.0457 -0.0713 0.1359 0.0000 -0.7930
22 O :pz -0.6809 -0.0000 -0.5662 -0.7049 0.6223 -0.0000 -0.5244
23 O :pz 2.6726 0.0000 -1.2617 -0.0269 3.2064 0.0000 -4.4236
24 O :dxx -0.0090 -0.0156 0.0347 -0.0377 0.0797 0.0001 -0.1048
25 O :dyy -0.0090 0.0156 0.0347 -0.0377 0.0797 -0.0001 -0.1048
26 O :dzz 0.0191 0.0000 0.0603 0.0101 0.0553 0.0000 -0.0105
27 O :dxx 0.0858 0.0360 0.3126 -0.3362 1.1057 0.6950 -1.3001
28 O :dyy 0.0858 -0.0360 0.3126 -0.3362 1.1057 -0.6950 -1.3001
29 O :dzz -0.1726 0.0000 0.7049 -0.0904 1.0709 0.0000 0.9147
30 O :fxxz 0.0556 -0.0071 0.0161 0.0461 -0.0216 -0.0386 -0.0469
31 O :fyyz 0.0556 0.0071 0.0161 0.0461 -0.0216 0.0386 -0.0469
32 O :fzzz 0.0824 0.0000 -0.0103 -0.0049 0.0073 0.0000 -0.1975
Orbital 15
1 C :s -0.3910
2 C :s -1.2454
3 C :s 2.2595
4 C :s -1.0970
5 C :pz 0.1015
6 C :pz 1.7412
7 C :pz -1.2118
8 C :dxx -0.0585
9 C :dyy -0.0585
10 C :dzz 0.3525
11 C :dxx 0.1600
12 C :dyy 0.1600
13 C :dzz -0.6747
14 C :fxxz -0.2825
15 C :fyyz -0.2825
16 C :fzzz -0.4322
17 O :s 0.1659
18 O :s 1.2244
19 O :s -1.0568
20 O :s 4.9695
21 O :pz -1.0217
22 O :pz 3.1862
23 O :pz 0.2003
24 O :dxx -0.0957
25 O :dyy -0.0957
26 O :dzz -0.1347
27 O :dxx -0.7788
28 O :dyy -0.7788
29 O :dzz -1.4615
30 O :fxxz -0.1121
31 O :fyyz -0.1121
32 O :fzzz -0.0880
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.7958 -0.1411 -0.3823 0.0481 0.0920 -2.3557 -2.6047
2 C :px -0.2251 0.4186 -2.3659 -0.3228 2.9447 6.8936 2.4266
3 C :px -0.2353 -1.5729 -0.2397 -1.7617 0.5122 0.6272 -0.0813
4 C :dxz 0.0720 0.0506 -0.1632 -0.1269 0.2012 0.4933 0.3997
5 C :dxz 0.0502 -0.1545 -0.3898 -1.2377 2.3095 0.8777 -0.8278
6 C :fxxx 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
7 C :fxyy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
8 C :fxzz 0.0232 -0.0484 0.0675 -0.1298 0.0918 -0.2613 -0.3257
9 O :px 0.8866 0.3437 0.1338 -0.5470 -0.0648 -0.0665 1.0901
10 O :px -0.1591 -0.0798 0.2725 0.0988 -2.6461 -0.9419 -1.0840
11 O :px -0.2047 0.6891 2.1179 2.9498 -1.8053 -1.8521 1.2607
12 O :dxz -0.0369 0.0036 0.0040 0.0119 0.0376 0.1412 0.0601
13 O :dxz 0.0016 -0.0113 -0.2718 -0.3396 0.2712 1.1353 -1.1569
14 O :fxxx 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
15 O :fxyy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
16 O :fxzz 0.0089 -0.0001 0.0523 0.0266 0.0790 -0.1583 0.0177
Orbital 8 9 10 11
1 C :px -0.0000 0.2176 -0.9339 0.5023
2 C :px 0.0000 -0.5500 -6.1166 0.1199
3 C :px 0.0000 -0.4284 0.5656 -0.1426
4 C :dxz -0.0000 0.1530 -0.6188 -0.1489
5 C :dxz -0.0000 -1.3702 -1.0123 0.7950
6 C :fxxx -0.2032 0.0503 0.8324 0.2601
7 C :fxyy 0.6097 0.0503 0.8324 0.2601
8 C :fxzz -0.0000 -1.0204 0.3952 -0.1066
9 O :px -0.0000 -0.9602 -0.4825 4.1680
10 O :px 0.0000 2.9963 2.4947 -6.6037
11 O :px 0.0000 0.9297 1.3150 -1.4401
12 O :dxz 0.0000 -0.1127 -0.0356 0.0534
13 O :dxz -0.0000 0.2443 -0.8875 0.8180
14 O :fxxx -0.0022 -0.0694 -0.0680 0.3504
15 O :fxyy 0.0067 -0.0694 -0.0680 0.3504
16 O :fxzz -0.0000 -0.1296 0.0508 0.5271
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.7958 -0.1411 -0.3823 0.0481 0.0920 -2.3557 -2.6047
2 C :py -0.2251 0.4186 -2.3659 -0.3228 2.9447 6.8936 2.4266
3 C :py -0.2353 -1.5729 -0.2397 -1.7617 0.5122 0.6272 -0.0813
4 C :dyz 0.0720 0.0506 -0.1632 -0.1269 0.2012 0.4933 0.3997
5 C :dyz 0.0502 -0.1545 -0.3898 -1.2377 2.3095 0.8777 -0.8278
6 C :fxxy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
7 C :fyyy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
8 C :fyzz 0.0232 -0.0484 0.0675 -0.1298 0.0918 -0.2613 -0.3257
9 O :py 0.8866 0.3437 0.1338 -0.5470 -0.0648 -0.0665 1.0901
10 O :py -0.1591 -0.0798 0.2725 0.0988 -2.6461 -0.9419 -1.0840
11 O :py -0.2047 0.6891 2.1179 2.9498 -1.8053 -1.8521 1.2607
12 O :dyz -0.0369 0.0036 0.0040 0.0119 0.0376 0.1412 0.0601
13 O :dyz 0.0016 -0.0113 -0.2718 -0.3396 0.2712 1.1353 -1.1569
14 O :fxxy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
15 O :fyyy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
16 O :fyzz 0.0089 -0.0001 0.0523 0.0266 0.0790 -0.1583 0.0177
Orbital 8 9 10 11
1 C :py -0.0000 0.2176 -0.9339 0.5023
2 C :py 0.0000 -0.5500 -6.1166 0.1199
3 C :py 0.0000 -0.4284 0.5656 -0.1426
4 C :dyz 0.0000 0.1530 -0.6188 -0.1489
5 C :dyz 0.0000 -1.3702 -1.0123 0.7950
6 C :fxxy 0.6097 0.0503 0.8324 0.2601
7 C :fyyy -0.2032 0.0503 0.8324 0.2601
8 C :fyzz -0.0000 -1.0204 0.3952 -0.1066
9 O :py -0.0000 -0.9602 -0.4825 4.1680
10 O :py -0.0000 2.9963 2.4947 -6.6037
11 O :py -0.0000 0.9297 1.3150 -1.4401
12 O :dyz 0.0000 -0.1127 -0.0356 0.0534
13 O :dyz 0.0000 0.2443 -0.8875 0.8180
14 O :fxxy 0.0067 -0.0694 -0.0680 0.3504
15 O :fyyy -0.0022 -0.0694 -0.0680 0.3504
16 O :fyzz -0.0000 -0.1296 0.0508 0.5271
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0001 -0.0323 -0.7697 -0.9869 -0.3860 -1.3161
2 C :dxy 1.0377 -0.8389 0.6366 -0.3353 -0.3704 -0.1941
3 C :fxyz 0.0904 -0.1502 0.8188 -1.3805 -0.2932 -1.0192
4 O :dxy 0.0313 0.0001 -0.0508 -0.0509 -1.0193 0.6547
5 O :dxy -0.0720 1.3899 -0.4136 1.5002 1.0970 0.9822
6 O :fxyz 0.0143 -0.0771 0.1508 -0.1224 -0.6966 -1.3970
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:10:00 2019
Host name : nazare077.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 -20.6687
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3185
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 : -110.9638673502249162
Iter. 1: Coupled cluster CC2 energy : -110.9638550712857352
Iter. 2: Coupled cluster CC2 energy : -110.9649436277388475
Iter. 3: Coupled cluster CC2 energy : -110.9650277143012005
Iter. 4: Coupled cluster CC2 energy : -110.9649951913627461
Iter. 5: Coupled cluster CC2 energy : -110.9649959282739076
Iter. 6: Coupled cluster CC2 energy : -110.9649967270000275
Iter. 7: Coupled cluster CC2 energy : -110.9649967075818893
Iter. 8: Coupled cluster CC2 energy : -110.9649966960518981
Iter. 9: Coupled cluster CC2 energy : -110.9649966985582950
CC2 energy converged to within 0.10D-07 is -110.964996698558
Final 2-norm of the CC vector function: 1.71405957D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6648970060
Total MP2 energy: -110.9638673502
Total CC2 energy: -110.9649966986
+--------------------------------------------+
! 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 0.4657653173 12.6741189998
2 0.5640395231 15.3482961725
3 0.6818429051 18.5538892625
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.499231381293598
@@ 1 2 -110.400957175465763
@@ 1 3 -110.283153793422557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2326 %
Double Excitation Contribution : 2.7674 %
||T1||/||T2|| : 5.9274
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 | | 0.981163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.060854 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.070639 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.036181 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.048747 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.048747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0853 %
Double Excitation Contribution : 1.9147 %
||T1||/||T2|| : 7.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.087355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198076
Printed all double excitations greater than 0.027674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1545 %
Double Excitation Contribution : 3.8455 %
||T1||/||T2|| : 5.0004
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 | | 0.965068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.066194 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.059571 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.044642 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.050716 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.052745 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.050716 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.052745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039220
--------------------------
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 0.4380558679 11.9201065269
2 0.4919113102 13.3855876603
3 0.6455425531 17.5661064371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.526940830656940
@@ 1 2 -110.473085388314601
@@ 1 3 -110.319454145428850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3737 %
Double Excitation Contribution (+/-): 0.1505 % / 0.4759 %
||T1||/||T2|| : 12.5960
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 | | 0.929180 |
| 1 1 | 2 3 | 56 | | -0.333679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.028070 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.018540 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.016327 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.021526 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.021526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5332 %
Double Excitation Contribution (+/-): 0.0967 % / 0.3701 %
||T1||/||T2|| : 14.6026
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 | | 0.338116 |
| 1 1 | 2 3 | 56 | | 0.929589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.032099 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8413 %
Double Excitation Contribution (+/-): 0.3912 % / 0.7675 %
||T1||/||T2|| : 9.2362
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 | | 0.972426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028278 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.024504 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | -0.022271 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025393 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.024504 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | -0.022271 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021528
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417795296 12.0214325153
2 0.6458159566 17.5735461236
3 0.6698494855 18.2275317135
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.523217168985241
@@ 2 2 -110.319180741971067
@@ 2 3 -110.295147213030290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9358 %
Double Excitation Contribution : 3.0642 %
||T1||/||T2|| : 5.6245
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 | | 0.980244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.072373 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.094604 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.039361 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.035259 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.036187 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.036128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8597 %
Double Excitation Contribution : 2.1403 %
||T1||/||T2|| : 6.7618
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 | | 0.968205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.049455 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.037327 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.035988 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.030011 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.032626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9718 %
Double Excitation Contribution : 4.0282 %
||T1||/||T2|| : 4.8811
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 | | 0.955781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.046651 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061998 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.056800 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.062361 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.051789 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.053428 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040141
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3904487441 10.6246507902
2 0.5843697927 15.9015109512
3 0.6564990156 17.8642469476
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.574547954451987
@@ 2 2 -110.380626905810331
@@ 2 3 -110.308497682935680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5127 %
Double Excitation Contribution (+/-): 0.0975 % / 0.3898 %
||T1||/||T2|| : 14.2904
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 | | 0.950730 |
| 2 1 | 2 3 | 32 | | 0.230708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016652 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028824 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015156 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.016276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4096 %
Double Excitation Contribution (+/-): 0.1352 % / 0.4552 %
||T1||/||T2|| : 12.9758
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 | | -0.265072 |
| 2 1 | 2 3 | 32 | | 0.921662 |
| 2 1 | 3 3 | 33 | | -0.251924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.016155 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.023945 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.021327 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.015731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.4108 % / 0.9520 %
||T1||/||T2|| : 8.5076
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 | | 0.951668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024239 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.025041 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027034 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.029956 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.026418 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.026062 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.024139 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023348
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417795296 12.0214325153
2 0.6458159566 17.5735461236
3 0.6698494855 18.2275317135
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.523217168985241
@@ 3 2 -110.319180741971138
@@ 3 3 -110.295147213030290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9358 %
Double Excitation Contribution : 3.0642 %
||T1||/||T2|| : 5.6245
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 | | 0.980244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.072373 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.094604 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.039361 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.035259 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.036128 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.036187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8597 %
Double Excitation Contribution : 2.1403 %
||T1||/||T2|| : 6.7618
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 | | 0.968205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.037327 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.049455 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.035988 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.030011 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.032626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9718 %
Double Excitation Contribution : 4.0282 %
||T1||/||T2|| : 4.8811
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 | | 0.955781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.046651 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.053428 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055228 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061998 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.056800 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.062361 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.051789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040141
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3904487441 10.6246507902
2 0.5843697927 15.9015109512
3 0.6564990156 17.8642469476
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.574547954451987
@@ 3 2 -110.380626905810388
@@ 3 3 -110.308497682935680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5127 %
Double Excitation Contribution (+/-): 0.0975 % / 0.3898 %
||T1||/||T2|| : 14.2904
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 | | 0.950730 |
| 3 1 | 2 3 | 32 | | 0.230708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016652 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028824 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.016276 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4096 %
Double Excitation Contribution (+/-): 0.1352 % / 0.4552 %
||T1||/||T2|| : 12.9758
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 | | -0.265072 |
| 3 1 | 2 3 | 32 | | 0.921662 |
| 3 1 | 3 3 | 33 | | -0.251924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.016155 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.023945 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.021327 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.015731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.4108 % / 0.9520 %
||T1||/||T2|| : 8.5076
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 | | 0.951668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.026062 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027076 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024239 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.025041 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027034 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.029956 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.026418 |
| 3 2 2 1 | 12 15 1 2 | 30 30 | (+) 10080 | 0.024139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023348
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8943281546 24.3359070254
2 0.8953310701 24.3631977434
3 0.9077422943 24.7009243334
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.070668543928804
@@ 4 2 -110.069665628466765
@@ 4 3 -110.057254404272328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5547 %
Double Excitation Contribution : 3.4453 %
||T1||/||T2|| : 5.2938
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 | | 0.673000 |
| 3 2 | 1 1 | 19 | | 0.673000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039092 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.039092 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.045086 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7099 %
Double Excitation Contribution : 3.2901 %
||T1||/||T2|| : 5.4217
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 | | -0.673045 |
| 3 2 | 1 1 | 19 | | 0.673045 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.044825 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.044825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9608 %
Double Excitation Contribution : 3.0392 %
||T1||/||T2|| : 5.6483
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 | | 0.977954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.079964 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.051572 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.041331 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.036675 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.047620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034867
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8573163801 23.3287654093
2 0.8954173506 24.3655455565
3 0.8979682536 24.4349591574
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.107680318423320
@@ 4 2 -110.069579347921120
@@ 4 3 -110.067028444947297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.1838 % / 0.4597 %
||T1||/||T2|| : 12.4256
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 | | 0.437814 |
| 3 2 | 1 1 | 19 | | 0.437814 |
| 4 1 | 1 3 | 13 | | 0.742997 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.016142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.3563 % / 0.8712 %
||T1||/||T2|| : 8.9704
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 | | 0.679887 |
| 3 2 | 1 1 | 19 | | -0.679887 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.022631 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.022631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.2254 % / 0.6495 %
||T1||/||T2|| : 10.6439
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 | | -0.504793 |
| 3 2 | 1 1 | 19 | | -0.504793 |
| 4 1 | 1 3 | 13 | | 0.669248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004466 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | 0.003786 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.003813 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | -0.004466 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | -0.003786 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009180 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.006216 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009180 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.003813 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.006216 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.003970 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005517 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004212 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004368 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (+) 73 | -0.004499 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | 0.004986 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.004766 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012112 |
| 1 2 3 1 | 23 1 1 3 | 74 31 | (+) 2414 | 0.004532 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.003852 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006874 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.009018 |
| 1 2 3 1 | 23 3 1 3 | 74 33 | (+) 2570 | -0.004343 |
| 1 2 3 1 | 22 5 1 3 | 73 35 | (+) 2725 | 0.004061 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (+) 3511 | -0.004499 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | -0.004986 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012112 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.003852 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006874 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.009018 |
| 3 1 1 2 | 5 1 3 1 | 35 46 | (+) 3545 | 0.004061 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.004766 |
| 3 1 1 2 | 1 2 3 1 | 31 47 | (+) 3619 | 0.004532 |
| 3 1 1 2 | 3 2 3 1 | 33 47 | (+) 3621 | -0.004343 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005517 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.003970 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.004212 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.004368 |
| 4 1 2 2 | 4 1 1 1 | 49 46 | (-) 3559 | -0.003839 |
| 1 1 3 2 | 22 10 1 1 | 73 55 | (-) 4285 | -0.003839 |
| 4 1 1 1 | 4 3 1 2 | 4 30 | (-) 7480 | 0.004522 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.009088 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.009807 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.011318 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.012609 |
| 4 1 1 1 | 6 16 3 2 | 18 43 | (-) 8118 | -0.004322 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.012140 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.011538 |
| 4 1 1 1 | 3 24 1 3 | 3 78 | (-) 9783 | -0.004322 |
| 4 1 1 1 | 5 24 1 3 | 5 78 | (+) 9785 | 0.003834 |
| 4 1 1 1 | 5 24 1 3 | 5 78 | (-) 9785 | -0.003771 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.010964 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.010115 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.004790 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.004371 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.012140 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.011538 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.008226 |
| 3 1 2 1 | 6 3 1 2 | 24 30 | (-) 7500 | -0.003751 |
| 3 1 2 1 | 8 3 1 2 | 26 30 | (-) 7502 | 0.006312 |
| 3 1 2 1 | 2 16 1 2 | 20 43 | (+) 8120 | 0.003834 |
| 3 1 2 1 | 2 16 1 2 | 20 43 | (-) 8120 | -0.003771 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004802 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.004453 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004423 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.010964 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009826 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.010115 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (+) 8360 | 0.003783 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.005328 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.005508 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.010912 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016830 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.004049 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.003865 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.003751 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.004328 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006716 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008928 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.003992 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004100 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004802 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.004453 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004423 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.012516 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.015085 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.008490 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.009187 |
| 2 1 3 1 | 15 2 1 2 | 48 29 | (-) 7476 | -0.005728 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.008226 |
| 2 1 3 1 | 6 3 1 2 | 39 30 | (-) 7515 | -0.003751 |
| 2 1 3 1 | 8 3 1 2 | 41 30 | (-) 7517 | 0.006312 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.005328 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.005508 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.010912 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016830 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.004049 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.003865 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.003751 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.004328 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.006716 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008928 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.003992 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004100 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005915 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004790 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.004371 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.009088 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.009807 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.011318 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.012609 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (+) 10025 | 0.003783 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009826 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.003742
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 : -110.9649966985582950
Iter. 1: Coupled cluster CCSD energy : -110.9725234010287238
Iter. 2: Coupled cluster CCSD energy : -110.9762834868185735
Iter. 3: Coupled cluster CCSD energy : -110.9761984200038967
Iter. 4: Coupled cluster CCSD energy : -110.9761792819170552
Iter. 5: Coupled cluster CCSD energy : -110.9761832550018426
Iter. 6: Coupled cluster CCSD energy : -110.9761824430162136
Iter. 7: Coupled cluster CCSD energy : -110.9761824437364339
CCSD energy converged to within 0.10D-07 is -110.976182443736
Final 2-norm of the CC vector function: 5.67570265D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6648970060
Total RSTAR energy: -110.9649966986
Total CCSD energy: -110.9761824437
+--------------------------------------------+
! 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 0.4640515225 12.6274842727
2 0.5590870628 15.2135328724
3 0.6869940386 18.6940587355
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.512130921209604
@@ 1 2 -110.417095380945028
@@ 1 3 -110.289188405091252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1495 %
Double Excitation Contribution : 3.8505 %
||T1||/||T2|| : 4.9970
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 | | 0.975600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066002 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.089146 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.044395 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.044741 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | 1825 | 0.039673 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.053309 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.053309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7792 %
Double Excitation Contribution : 3.2208 %
||T1||/||T2|| : 5.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.970108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.044453 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.118493 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.042727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8932 %
Double Excitation Contribution : 4.1068 %
||T1||/||T2|| : 4.8322
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 | | 0.963369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062670 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.063502 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.051978 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.043810 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.049190 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.043810 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.049190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040531
--------------------------
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 0.4375972287 11.9076263190
2 0.4913730114 13.3709398024
3 0.6481674619 17.6375338386
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.538585215050730
@@ 1 2 -110.484809432381127
@@ 1 3 -110.328014981819763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1748 %
Double Excitation Contribution (+/-): 0.1468 % / 0.6784 %
||T1||/||T2|| : 10.9628
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 | | 0.933692 |
| 1 1 | 2 3 | 56 | | -0.317844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.034683 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.020106 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019785 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024647 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3425 %
Double Excitation Contribution (+/-): 0.0910 % / 0.5665 %
||T1||/||T2|| : 12.2918
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 | | 0.320863 |
| 1 1 | 2 3 | 56 | | 0.934512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041357 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8189 %
Double Excitation Contribution (+/-): 0.3556 % / 0.8255 %
||T1||/||T2|| : 9.1471
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 | | 0.970284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025864 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.024144 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.025890 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.022498 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.024666 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.022498 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.024666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021735
*******************************************************************************
--------------------------
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 0.4377866080 11.9127795935
2 0.6441010273 17.5268805245
3 0.6745417906 18.3552158299
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.538395835692114
@@ 2 2 -110.332081416412692
@@ 2 3 -110.301640653127436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4147 %
Double Excitation Contribution : 4.5853 %
||T1||/||T2|| : 4.5617
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 | | 0.972337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083451 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.123330 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.045970 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.045844 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9302 %
Double Excitation Contribution : 3.0698 %
||T1||/||T2|| : 5.6192
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 | | 0.964933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.062651 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.043930 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.041194 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.037421 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.043715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6863 %
Double Excitation Contribution : 4.3137 %
||T1||/||T2|| : 4.7098
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 | | 0.953234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.059657 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058310 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054790 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.057455 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.050056 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.047040 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.051473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041539
*******************************************************************************
--------------------------
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 0.3892836089 10.5929458489
2 0.5821468770 15.8410223378
3 0.6602079874 17.9651732046
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.586898834819181
@@ 2 2 -110.394035566693844
@@ 2 3 -110.315974456299713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2872 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6201 %
||T1||/||T2|| : 11.8020
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 | | 0.951024 |
| 2 1 | 2 3 | 32 | | 0.225338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022957 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.039891 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018509 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.017068 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.019025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1234 %
Double Excitation Contribution (+/-): 0.1338 % / 0.7428 %
||T1||/||T2|| : 10.6335
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 | | -0.257989 |
| 2 1 | 2 3 | 32 | | 0.922130 |
| 2 1 | 3 3 | 33 | | -0.252290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.019113 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.032673 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.031288 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.019970 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.020793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.3463 % / 1.0457 %
||T1||/||T2|| : 8.4167
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 | | 0.946807 |
| 2 1 | 3 2 | 18 | | -0.207205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.028554 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025139 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.027798 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.026064 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023596
*******************************************************************************
--------------------------
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 0.4377866080 11.9127795935
2 0.6441010273 17.5268805245
3 0.6745417906 18.3552158299
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.538395835692114
@@ 3 2 -110.332081416412791
@@ 3 3 -110.301640653127436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4147 %
Double Excitation Contribution : 4.5853 %
||T1||/||T2|| : 4.5617
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 | | 0.972337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083451 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.123330 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.045970 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.045844 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9302 %
Double Excitation Contribution : 3.0698 %
||T1||/||T2|| : 5.6192
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 | | 0.964933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.043930 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.062651 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.041194 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.037421 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.043715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6863 %
Double Excitation Contribution : 4.3137 %
||T1||/||T2|| : 4.7098
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 | | 0.953234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.059657 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.047040 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.051473 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058310 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054790 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.057455 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.050056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041539
*******************************************************************************
--------------------------
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 0.3892836089 10.5929458489
2 0.5821468770 15.8410223378
3 0.6602079874 17.9651732046
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.586898834819181
@@ 3 2 -110.394035566693930
@@ 3 3 -110.315974456299713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2872 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6201 %
||T1||/||T2|| : 11.8020
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 | | 0.951024 |
| 3 1 | 2 3 | 32 | | 0.225338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022957 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.039891 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018509 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.019025 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.017068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1234 %
Double Excitation Contribution (+/-): 0.1338 % / 0.7428 %
||T1||/||T2|| : 10.6335
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 | | -0.257989 |
| 3 1 | 2 3 | 32 | | 0.922130 |
| 3 1 | 3 3 | 33 | | -0.252290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.019113 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.032673 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.031288 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.019970 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.020793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.3463 % / 1.0457 %
||T1||/||T2|| : 8.4167
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 | | 0.946807 |
| 3 1 | 3 2 | 18 | | -0.207205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.028554 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025492 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025139 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.027798 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.026064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023596
*******************************************************************************
--------------------------
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 0.8852787995 24.0896615452
2 0.8934284294 24.3114242554
3 0.8977920428 24.4301642184
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.090903644270426
@@ 4 2 -110.082754014377542
@@ 4 3 -110.078390400896225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2202 %
Double Excitation Contribution : 10.7798 %
||T1||/||T2|| : 2.8769
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 | | 0.535941 |
| 3 2 | 1 1 | 19 | | 0.535941 |
| 4 1 | 1 3 | 13 | | -0.520689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.180820 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.103059 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.088648 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.103059 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.088648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.188913
Printed all double excitations greater than 0.065665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5996 %
Double Excitation Contribution : 4.4004 %
||T1||/||T2|| : 4.6610
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 | | -0.668207 |
| 3 2 | 1 1 | 19 | | 0.668207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.048569 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.048569 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.052590 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.052590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195550
Printed all double excitations greater than 0.041954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2858 %
Double Excitation Contribution : 4.7142 %
||T1||/||T2|| : 4.4958
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 | | 0.358201 |
| 3 2 | 1 1 | 19 | | 0.358201 |
| 4 1 | 1 3 | 13 | | 0.827875 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.079994 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.062074 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.057138 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.054330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043424
*******************************************************************************
--------------------------
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 0.8553728007 23.2758779226
2 0.8877353924 24.1565088384
3 0.8930725962 24.3017415420
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.120809643034661
@@ 4 2 -110.088447051371929
@@ 4 3 -110.083109847557552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1817 %
Double Excitation Contribution (+/-): 0.1741 % / 0.6442 %
||T1||/||T2|| : 11.0093
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 | | 0.417667 |
| 3 2 | 1 1 | 19 | | 0.417667 |
| 4 1 | 1 3 | 13 | | 0.765696 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.019963 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.026654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5626 %
Double Excitation Contribution (+/-): 0.3183 % / 2.1191 %
||T1||/||T2|| : 6.3267
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 | | 0.671864 |
| 3 2 | 1 1 | 19 | | -0.671864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.072625 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.042403 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.034655 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.042403 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.034655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6858 %
Double Excitation Contribution (+/-): 0.2100 % / 1.1042 %
||T1||/||T2|| : 8.6655
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 | | -0.520020 |
| 3 2 | 1 1 | 19 | | -0.520020 |
| 4 1 | 1 3 | 13 | | 0.637894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.025946 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.025946 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.024403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022928
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 : -110.9761824437364339
Iter. 1: Coupled cluster CC3 energy : -110.9837075402176652
Iter. 2: Coupled cluster CC3 energy : -110.9838633117245905
Iter. 3: Coupled cluster CC3 energy : -110.9839946066372818
Iter. 4: Coupled cluster CC3 energy : -110.9840074168886019
Iter. 5: Coupled cluster CC3 energy : -110.9840039934171472
Iter. 6: Coupled cluster CC3 energy : -110.9840043290669627
Iter. 7: Coupled cluster CC3 energy : -110.9840043590767493
Iter. 8: Coupled cluster CC3 energy : -110.9840043496977131
CC3 energy converged to within 0.10D-07 is -110.984004349698
Final 2-norm of the CC vector function: 4.95102918D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6648970060
Total RSTAR energy: -110.9761824437
Total CC3 energy: -110.9840043497
+--------------------------------------------+
! 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= 0.686994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4631822146 12.6038292005
2 0.5577995595 15.1784981250
3 0.6855725719 18.6553786573
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.520822135104609
@@ 1 2 -110.426204790222400
@@ 1 3 -110.298431777816688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3736 %
Double Excitation Contribution : 4.6264 %
||T1||/||T2|| : 4.5404
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 | | 0.971679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.076063 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.097009 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046404 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048711 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059993 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3939 %
Double Excitation Contribution : 3.6061 %
||T1||/||T2|| : 5.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.968832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046668 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.124852 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6715 %
Double Excitation Contribution : 5.3285 %
||T1||/||T2|| : 4.2151
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 | | 0.956563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.076175 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.070483 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.067044 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.054014 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.055719 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.054014 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.055719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046167
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= 0.685573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463182 12.603820
2 0.557799 15.178491
3 0.685570 18.655307
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.298434408801768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3736 %
Double Excitation Contribution : 4.6264 %
||T1||/||T2|| : 4.5404
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 | | 0.971679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.076063 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.097009 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046404 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048711 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059993 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3939 %
Double Excitation Contribution : 3.6061 %
||T1||/||T2|| : 5.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.968831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046669 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.124852 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6715 %
Double Excitation Contribution : 5.3285 %
||T1||/||T2|| : 4.2151
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 | | 0.956563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.076175 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.070483 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.067044 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.054014 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.055719 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.054014 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.055719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046167
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= 0.557799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463227 12.605053
2 0.557832 15.179379
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.426172421364953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4070 %
Double Excitation Contribution : 4.5930 %
||T1||/||T2|| : 4.5577
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 | | 0.971854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075561 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096637 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046332 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048566 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059732 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4091 %
Double Excitation Contribution : 3.5909 %
||T1||/||T2|| : 5.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.968898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046570 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.124582 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037899
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463260 12.605941
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.520744544016949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4300 %
Double Excitation Contribution : 4.5700 %
||T1||/||T2|| : 4.5697
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 | | 0.971974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075220 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096377 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046281 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048459 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059557 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042755
--------------------------
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= 0.648167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4373681094 11.9013916651
2 0.4919244118 13.3859441720
3 0.6479967379 17.6328882031
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.546636240331793
@@ 1 2 -110.492079937888306
@@ 1 3 -110.336007611748443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0221 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8016 %
||T1||/||T2|| : 10.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.933107 |
| 1 1 | 2 3 | 56 | | -0.317114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038135 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022253 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020834 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027561 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.1089 % / 0.6555 %
||T1||/||T2|| : 11.3937
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 | | 0.310425 |
| 1 1 | 2 3 | 56 | | 0.937415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045373 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.4808 % / 1.0555 %
||T1||/||T2|| : 8.0057
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 | | 0.968449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.029807 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.030764 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.032736 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027235 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.027708 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027235 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.027708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024790
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= 0.647997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437368 11.901389
2 0.491924 13.385941
3 0.647996 17.632875
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.336008088286775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0221 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8016 %
||T1||/||T2|| : 10.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.933107 |
| 1 1 | 2 3 | 56 | | -0.317113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038135 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022253 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020834 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027561 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.1089 % / 0.6555 %
||T1||/||T2|| : 11.3937
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 | | 0.310425 |
| 1 1 | 2 3 | 56 | | 0.937415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045373 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.4808 % / 1.0555 %
||T1||/||T2|| : 8.0057
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 | | 0.968449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.029807 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.030764 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.032736 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027235 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.027708 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027235 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.027708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024790
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= 0.491924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437397 11.902184
2 0.491904 13.385385
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.492100480411466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0290 %
Double Excitation Contribution (+/-): 0.1750 % / 0.7960 %
||T1||/||T2|| : 10.0988
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 | | 0.933152 |
| 1 1 | 2 3 | 56 | | -0.317105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037937 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022150 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020794 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027436 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2407 %
Double Excitation Contribution (+/-): 0.1081 % / 0.6512 %
||T1||/||T2|| : 11.4324
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 | | 0.310864 |
| 1 1 | 2 3 | 56 | | 0.937301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045146 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017428
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437408 11.902475
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.546596425357677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0310 %
Double Excitation Contribution (+/-): 0.1746 % / 0.7944 %
||T1||/||T2|| : 10.1094
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 | | 0.933174 |
| 1 1 | 2 3 | 56 | | -0.317075 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037883 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022120 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020783 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027401 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019687
*******************************************************************************
--------------------------
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= 0.674542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4370989338 11.8940670266
2 0.6434203297 17.5083577994
3 0.6733079909 18.3216424320
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.546905415853544
@@ 2 2 -110.340584020020117
@@ 2 3 -110.310696358799191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6830 %
Double Excitation Contribution : 5.3170 %
||T1||/||T2|| : 4.2199
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 | | 0.968543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4060 %
Double Excitation Contribution : 3.5940 %
||T1||/||T2|| : 5.1792
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 | | 0.962610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.068991 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048804 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.046749 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.040403 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.046615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4116 %
Double Excitation Contribution : 5.5884 %
||T1||/||T2|| : 4.1102
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 | | 0.947191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069881 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061857 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.070578 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.057122 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057598 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047280
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= 0.673308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437099 11.894069
2 0.643421 17.508373
3 0.673307 18.321608
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.310697632556185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6830 %
Double Excitation Contribution : 5.3170 %
||T1||/||T2|| : 4.2199
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 | | 0.968543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4060 %
Double Excitation Contribution : 3.5940 %
||T1||/||T2|| : 5.1792
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 | | 0.962610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.068990 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048804 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.046749 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.040403 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.046615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4116 %
Double Excitation Contribution : 5.5884 %
||T1||/||T2|| : 4.1102
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 | | 0.947190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069880 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061857 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.070578 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.057122 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057598 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047280
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= 0.643421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437107 11.894300
2 0.643441 17.508911
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.340563707775615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6900 %
Double Excitation Contribution : 5.3100 %
||T1||/||T2|| : 4.2228
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 | | 0.968580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094116 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131901 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048439 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048366 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194618
Printed all double excitations greater than 0.046087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4101 %
Double Excitation Contribution : 3.5899 %
||T1||/||T2|| : 5.1822
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 | | 0.962632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.068948 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048770 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.046696 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.040383 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.046599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196377
Printed all double excitations greater than 0.037894
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437155 11.895595
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.546849248446208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7376 %
Double Excitation Contribution : 5.2624 %
||T1||/||T2|| : 4.2430
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 | | 0.968831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093332 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131321 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048303 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048222 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194666
Printed all double excitations greater than 0.045880
*******************************************************************************
--------------------------
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= 0.660208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3895626271 10.6005383200
2 0.5817733685 15.8308586523
3 0.6592402645 17.9388401243
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.594441722593757
@@ 2 2 -110.402230981237835
@@ 2 3 -110.324764085187937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.1081 % / 0.7121 %
||T1||/||T2|| : 10.9965
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 | | 0.950494 |
| 2 1 | 2 3 | 32 | | 0.224761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018886 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.1557 % / 0.8725 %
||T1||/||T2|| : 9.8110
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 | | -0.258183 |
| 2 1 | 2 3 | 32 | | 0.921334 |
| 2 1 | 3 3 | 33 | | -0.251989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.021212 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037110 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033732 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021441 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4596 % / 1.3535 %
||T1||/||T2|| : 7.3589
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 | | 0.944763 |
| 2 1 | 3 2 | 18 | | -0.207462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028447 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.034191 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.029754 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028516 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.029005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.659240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389562 10.600526
2 0.581773 15.830853
3 0.659238 17.938766
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.324766796298832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.1081 % / 0.7121 %
||T1||/||T2|| : 10.9965
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 | | 0.950494 |
| 2 1 | 2 3 | 32 | | 0.224760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018886 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.1557 % / 0.8725 %
||T1||/||T2|| : 9.8110
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 | | -0.258180 |
| 2 1 | 2 3 | 32 | | 0.921334 |
| 2 1 | 3 3 | 33 | | -0.251990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.021212 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037110 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033732 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021441 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4596 % / 1.3535 %
||T1||/||T2|| : 7.3589
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 | | 0.944763 |
| 2 1 | 3 2 | 18 | | -0.207462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028447 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.034191 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.029754 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028516 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.029005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.581773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389568 10.600680
2 0.581809 15.831835
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.402195111313375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.1078 % / 0.7102 %
||T1||/||T2|| : 11.0118
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 | | 0.950516 |
| 2 1 | 2 3 | 32 | | 0.224743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025619 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042563 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018846 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9746 %
Double Excitation Contribution (+/-): 0.1553 % / 0.8701 %
||T1||/||T2|| : 9.8248
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 | | -0.258078 |
| 2 1 | 2 3 | 32 | | 0.921383 |
| 2 1 | 3 3 | 33 | | -0.251982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.021177 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037029 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033688 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021417 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020252
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389586 10.601178
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.594418198995541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.1070 % / 0.7050 %
||T1||/||T2|| : 11.0526
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 | | 0.950576 |
| 2 1 | 2 3 | 32 | | 0.224704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025436 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042385 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018922 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018751 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.020980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
*******************************************************************************
--------------------------
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= 0.674542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4370989338 11.8940670266
2 0.6434203297 17.5083577994
3 0.6733079909 18.3216424320
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.546905415853530
@@ 3 2 -110.340584020020060
@@ 3 3 -110.310696358799177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6830 %
Double Excitation Contribution : 5.3170 %
||T1||/||T2|| : 4.2199
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 | | 0.968543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4060 %
Double Excitation Contribution : 3.5940 %
||T1||/||T2|| : 5.1792
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 | | 0.962610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048804 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.068991 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.046749 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.040403 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.046615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4116 %
Double Excitation Contribution : 5.5884 %
||T1||/||T2|| : 4.1102
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 | | 0.947191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057598 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058490 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069881 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061857 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.070578 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.057122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047280
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= 0.673308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437099 11.894069
2 0.643421 17.508373
3 0.673307 18.321608
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.310697632556170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6830 %
Double Excitation Contribution : 5.3170 %
||T1||/||T2|| : 4.2199
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 | | 0.968543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4060 %
Double Excitation Contribution : 3.5940 %
||T1||/||T2|| : 5.1792
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 | | 0.962610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048804 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.068990 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.046749 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.040403 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.046615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4116 %
Double Excitation Contribution : 5.5884 %
||T1||/||T2|| : 4.1102
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 | | 0.947190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057598 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058490 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069880 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061857 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.070578 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.057122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047280
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= 0.643421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437107 11.894300
2 0.643441 17.508911
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.340563707775544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6900 %
Double Excitation Contribution : 5.3100 %
||T1||/||T2|| : 4.2228
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 | | 0.968580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094116 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131901 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048439 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048366 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194618
Printed all double excitations greater than 0.046087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4101 %
Double Excitation Contribution : 3.5899 %
||T1||/||T2|| : 5.1822
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 | | 0.962632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048770 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.068948 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.046696 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.040383 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.046599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196377
Printed all double excitations greater than 0.037894
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437155 11.895595
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.546849248446193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7376 %
Double Excitation Contribution : 5.2624 %
||T1||/||T2|| : 4.2430
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 | | 0.968831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093332 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131321 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048303 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048222 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194666
Printed all double excitations greater than 0.045880
*******************************************************************************
--------------------------
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= 0.660208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3895626271 10.6005383200
2 0.5817733685 15.8308586523
3 0.6592402645 17.9388401243
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.594441722593757
@@ 3 2 -110.402230981237764
@@ 3 3 -110.324764085187923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.1081 % / 0.7121 %
||T1||/||T2|| : 10.9965
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 | | 0.950494 |
| 3 1 | 2 3 | 32 | | 0.224761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021131 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.1557 % / 0.8725 %
||T1||/||T2|| : 9.8110
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 | | -0.258183 |
| 3 1 | 2 3 | 32 | | 0.921334 |
| 3 1 | 3 3 | 33 | | -0.251989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.021212 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037110 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033732 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021441 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4596 % / 1.3535 %
||T1||/||T2|| : 7.3589
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 | | 0.944763 |
| 3 1 | 3 2 | 18 | | -0.207462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028516 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.029005 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028447 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.034191 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.029754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.659240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389562 10.600526
2 0.581773 15.830853
3 0.659238 17.938766
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.324766796298832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.1081 % / 0.7121 %
||T1||/||T2|| : 10.9965
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 | | 0.950494 |
| 3 1 | 2 3 | 32 | | 0.224760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021131 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.1557 % / 0.8725 %
||T1||/||T2|| : 9.8110
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 | | -0.258180 |
| 3 1 | 2 3 | 32 | | 0.921334 |
| 3 1 | 3 3 | 33 | | -0.251990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.021212 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037110 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033732 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021441 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4596 % / 1.3535 %
||T1||/||T2|| : 7.3589
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 | | 0.944763 |
| 3 1 | 3 2 | 18 | | -0.207462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028516 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.029005 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028447 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.034191 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.029754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.581773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389568 10.600680
2 0.581809 15.831835
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.402195111313304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.1078 % / 0.7102 %
||T1||/||T2|| : 11.0118
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 | | 0.950516 |
| 3 1 | 2 3 | 32 | | 0.224743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025619 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042563 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021088 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9746 %
Double Excitation Contribution (+/-): 0.1553 % / 0.8701 %
||T1||/||T2|| : 9.8248
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 | | -0.258078 |
| 3 1 | 2 3 | 32 | | 0.921383 |
| 3 1 | 3 3 | 33 | | -0.251982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.021177 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037029 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033688 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021417 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020252
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389586 10.601178
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.594418198995527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.1070 % / 0.7050 %
||T1||/||T2|| : 11.0526
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 | | 0.950576 |
| 3 1 | 2 3 | 32 | | 0.224704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025436 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042385 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018922 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.020980 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.897792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8763292808 23.8461327551
2 0.8910239889 24.2459961026
3 0.8960223483 24.3820083803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.107675068867053
@@ 4 2 -110.092980360786271
@@ 4 3 -110.087982001398046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0866 %
Double Excitation Contribution : 18.9134 %
||T1||/||T2|| : 2.0706
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 | | 0.473439 |
| 3 2 | 1 1 | 19 | | 0.473439 |
| 4 1 | 1 3 | 13 | | -0.568726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.279077 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139899 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119639 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139899 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.180096
Printed all double excitations greater than 0.086979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2306 %
Double Excitation Contribution : 5.7694 %
||T1||/||T2|| : 4.0414
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 | | -0.663997 |
| 3 2 | 1 1 | 19 | | 0.663997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.060842 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060842 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.064534 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.064534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6651 %
Double Excitation Contribution : 5.3349 %
||T1||/||T2|| : 4.2124
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 | | 0.440324 |
| 3 2 | 1 1 | 19 | | 0.440324 |
| 4 1 | 1 3 | 13 | | 0.736225 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082523 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.060999 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.053432 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.050632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194592
Printed all double excitations greater than 0.046195
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876335 23.846281
2 0.891023 24.245968
3 0.896022 24.382004
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.087982158484579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0873 %
Double Excitation Contribution : 18.9127 %
||T1||/||T2|| : 2.0706
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 | | 0.473484 |
| 3 2 | 1 1 | 19 | | 0.473484 |
| 4 1 | 1 3 | 13 | | -0.568653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.279069 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139897 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119636 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139897 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.180097
Printed all double excitations greater than 0.086978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2306 %
Double Excitation Contribution : 5.7694 %
||T1||/||T2|| : 4.0414
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 | | -0.663997 |
| 3 2 | 1 1 | 19 | | 0.663997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.060842 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060842 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.064534 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.064534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6642 %
Double Excitation Contribution : 5.3358 %
||T1||/||T2|| : 4.2120
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 | | 0.440261 |
| 3 2 | 1 1 | 19 | | 0.440261 |
| 4 1 | 1 3 | 13 | | 0.736299 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082559 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.061004 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.053436 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.050636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194591
Printed all double excitations greater than 0.046199
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= 0.891023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876354 23.846799
2 0.891020 24.245890
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.092984244123414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1054 %
Double Excitation Contribution : 18.8946 %
||T1||/||T2|| : 2.0718
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 | | 0.473540 |
| 3 2 | 1 1 | 19 | | 0.473540 |
| 4 1 | 1 3 | 13 | | -0.568717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.278834 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139863 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119600 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139863 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.180117
Printed all double excitations greater than 0.086936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2306 %
Double Excitation Contribution : 5.7694 %
||T1||/||T2|| : 4.0414
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 | | -0.663997 |
| 3 2 | 1 1 | 19 | | 0.663997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.060842 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060842 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.064534 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.064534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048039
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.876354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876405 23.848204
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.107598945520891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1601 %
Double Excitation Contribution : 18.8399 %
||T1||/||T2|| : 2.0755
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 | | 0.473722 |
| 3 2 | 1 1 | 19 | | 0.473722 |
| 4 1 | 1 3 | 13 | | -0.568873 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.278192 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139673 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119444 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139673 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.180178
Printed all double excitations greater than 0.086810
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.893073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8550176960 23.2662150326
2 0.8811321944 23.9768266809
3 0.8914009154 24.2562527934
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.128986653681011
@@ 4 2 -110.102872155324732
@@ 4 3 -110.092603434323124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.2271 % / 0.7797 %
||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 3 | 1 1 | 34 | | 0.424930 |
| 3 2 | 1 1 | 19 | | 0.424930 |
| 4 1 | 1 3 | 13 | | 0.756255 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021850 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4057 %
Double Excitation Contribution (+/-): 0.4314 % / 4.1630 %
||T1||/||T2|| : 4.5570
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 | | 0.664239 |
| 3 2 | 1 1 | 19 | | -0.664239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.125957 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.062003 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.051007 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.062003 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.051007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3144 %
Double Excitation Contribution (+/-): 0.2714 % / 1.4142 %
||T1||/||T2|| : 7.6370
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 | | -0.513551 |
| 3 2 | 1 1 | 19 | | -0.513551 |
| 4 1 | 1 3 | 13 | | 0.647699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.032501 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.032501 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.026231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025966
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855016 23.266171
2 0.881130 23.976761
3 0.891399 24.256191
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.092605687914627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9931 %
Double Excitation Contribution (+/-): 0.2271 % / 0.7797 %
||T1||/||T2|| : 9.9155
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 | | 0.424953 |
| 3 2 | 1 1 | 19 | | 0.424953 |
| 4 1 | 1 3 | 13 | | 0.756227 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021849 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4057 %
Double Excitation Contribution (+/-): 0.4314 % / 4.1630 %
||T1||/||T2|| : 4.5570
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 | | 0.664239 |
| 3 2 | 1 1 | 19 | | -0.664239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.125957 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.062003 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.051007 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.062003 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.051007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3144 %
Double Excitation Contribution (+/-): 0.2714 % / 1.4142 %
||T1||/||T2|| : 7.6371
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 | | -0.513532 |
| 3 2 | 1 1 | 19 | | -0.513532 |
| 4 1 | 1 3 | 13 | | 0.647732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.032501 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.032501 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.026232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025966
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= 0.881130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855006 23.265903
2 0.881159 23.977566
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.102844986412933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9931 %
Double Excitation Contribution (+/-): 0.2271 % / 0.7797 %
||T1||/||T2|| : 9.9155
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 | | 0.424953 |
| 3 2 | 1 1 | 19 | | 0.424953 |
| 4 1 | 1 3 | 13 | | 0.756227 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021849 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4179 %
Double Excitation Contribution (+/-): 0.4307 % / 4.1514 %
||T1||/||T2|| : 4.5633
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 | | 0.664279 |
| 3 2 | 1 1 | 19 | | -0.664279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.125678 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.061931 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.050941 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.061931 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.050941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042812
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855020 23.266270
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.128984641389181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9950 %
Double Excitation Contribution (+/-): 0.2266 % / 0.7784 %
||T1||/||T2|| : 9.9250
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 | | 0.424998 |
| 3 2 | 1 1 | 19 | | 0.424998 |
| 4 1 | 1 3 | 13 | | 0.756195 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021831 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020050
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -110.6648970060
Total MP2 energy: -110.9638673502
Total CC2 energy: -110.9649966986
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4657653 | 12.67412 | 102223.670 | 97.23 |
| ^1A1 | 2 | 0.5640395 | 15.34830 | 123792.365 | 98.09 |
| ^1A1 | 3 | 0.6818429 | 18.55389 | 149647.219 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4380559 | 11.92011 | 96142.149 | 99.37 |
| ^3A1 | 2 | 0.4919113 | 13.38559 | 107962.052 | 99.53 |
| ^3A1 | 3 | 0.6455426 | 17.56611 | 141680.213 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4417795 | 12.02143 | 96959.399 | 96.94 |
| ^1B1 | 2 | 0.6458160 | 17.57355 | 141740.218 | 97.86 |
| ^1B1 | 3 | 0.6698495 | 18.22753 | 147014.968 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3904487 | 10.62465 | 85693.593 | 99.51 |
| ^3B1 | 2 | 0.5843698 | 15.90151 | 128254.344 | 99.41 |
| ^3B1 | 3 | 0.6564990 | 17.86425 | 144084.878 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4417795 | 12.02143 | 96959.399 | 96.94 |
| ^1B2 | 2 | 0.6458160 | 17.57355 | 141740.218 | 97.86 |
| ^1B2 | 3 | 0.6698495 | 18.22753 | 147014.968 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3904487 | 10.62465 | 85693.593 | 99.51 |
| ^3B2 | 2 | 0.5843698 | 15.90151 | 128254.344 | 99.41 |
| ^3B2 | 3 | 0.6564990 | 17.86425 | 144084.878 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8943282 | 24.33591 | 196282.340 | 96.55 |
| ^1A2 | 2 | 0.8953311 | 24.36320 | 196502.455 | 96.71 |
| ^1A2 | 3 | 0.9077423 | 24.70092 | 199226.404 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8573164 | 23.32877 | 188159.195 | 99.36 |
| ^3A2 | 2 | 0.8954174 | 24.36555 | 196521.391 | 98.77 |
| ^3A2 | 3 | 0.8979683 | 24.43496 | 197081.250 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.4992313813
2 ^1A1 -110.4009571755
3 ^1A1 -110.2831537934
1 ^3A1 -110.5269408307
2 ^3A1 -110.4730853883
3 ^3A1 -110.3194541454
1 ^1B1 -110.5232171690
2 ^1B1 -110.3191807420
3 ^1B1 -110.2951472130
1 ^3B1 -110.5745479545
2 ^3B1 -110.3806269058
3 ^3B1 -110.3084976829
1 ^1B2 -110.5232171690
2 ^1B2 -110.3191807420
3 ^1B2 -110.2951472130
1 ^3B2 -110.5745479545
2 ^3B2 -110.3806269058
3 ^3B2 -110.3084976829
1 ^1A2 -110.0706685439
2 ^1A2 -110.0696656285
3 ^1A2 -110.0572544043
1 ^3A2 -110.1076803184
2 ^3A2 -110.0695793479
3 ^3A2 -110.0670284449
Total SCF energy: -110.6648970060
Total RSTAR energy: -110.9649966986
Total CCSD energy: -110.9761824437
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4640515 | 12.62748 | 101847.536 | 96.15 |
| ^1A1 | 2 | 0.5590871 | 15.21353 | 122705.426 | 96.78 |
| ^1A1 | 3 | 0.6869940 | 18.69406 | 150777.762 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4375972 | 11.90763 | 96041.490 | 99.17 |
| ^3A1 | 2 | 0.4913730 | 13.37094 | 107843.910 | 99.34 |
| ^3A1 | 3 | 0.6481675 | 17.63753 | 142256.313 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4377866 | 11.91278 | 96083.054 | 95.41 |
| ^1B1 | 2 | 0.6441010 | 17.52688 | 141363.834 | 96.93 |
| ^1B1 | 3 | 0.6745418 | 18.35522 | 148044.809 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3892836 | 10.59295 | 85437.876 | 99.29 |
| ^3B1 | 2 | 0.5821469 | 15.84102 | 127766.470 | 99.12 |
| ^3B1 | 3 | 0.6602080 | 17.96517 | 144898.903 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4377866 | 11.91278 | 96083.054 | 95.41 |
| ^1B2 | 2 | 0.6441010 | 17.52688 | 141363.834 | 96.93 |
| ^1B2 | 3 | 0.6745418 | 18.35522 | 148044.809 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3892836 | 10.59295 | 85437.876 | 99.29 |
| ^3B2 | 2 | 0.5821469 | 15.84102 | 127766.470 | 99.12 |
| ^3B2 | 3 | 0.6602080 | 17.96517 | 144898.903 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8852788 | 24.08966 | 194296.236 | 89.22 |
| ^1A2 | 2 | 0.8934284 | 24.31142 | 196084.873 | 95.60 |
| ^1A2 | 3 | 0.8977920 | 24.43016 | 197042.576 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8553728 | 23.27588 | 187732.628 | 99.18 |
| ^3A2 | 2 | 0.8877354 | 24.15651 | 194835.396 | 97.56 |
| ^3A2 | 3 | 0.8930726 | 24.30174 | 196006.777 | 98.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.5121309212
2 ^1A1 -110.4170953809
3 ^1A1 -110.2891884051
1 ^3A1 -110.5385852151
2 ^3A1 -110.4848094324
3 ^3A1 -110.3280149818
1 ^1B1 -110.5383958357
2 ^1B1 -110.3320814164
3 ^1B1 -110.3016406531
1 ^3B1 -110.5868988348
2 ^3B1 -110.3940355667
3 ^3B1 -110.3159744563
1 ^1B2 -110.5383958357
2 ^1B2 -110.3320814164
3 ^1B2 -110.3016406531
1 ^3B2 -110.5868988348
2 ^3B2 -110.3940355667
3 ^3B2 -110.3159744563
1 ^1A2 -110.0909036443
2 ^1A2 -110.0827540144
3 ^1A2 -110.0783904009
1 ^3A2 -110.1208096430
2 ^3A2 -110.0884470514
3 ^3A2 -110.0831098476
Total SCF energy: -110.6648970060
Total RSTAR energy: -110.9761824437
Total CC3 energy: -110.9840043497
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4632598 | 12.60594 | 101673.774 | 95.43 |
| ^1A1 | 2 | 0.5578319 | 15.17938 | 122429.956 | 96.41 |
| ^1A1 | 3 | 0.6855699 | 18.65531 | 150465.209 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4374079 | 11.90248 | 95999.942 | 99.03 |
| ^3A1 | 2 | 0.4919039 | 13.38539 | 107960.419 | 99.24 |
| ^3A1 | 3 | 0.6479963 | 17.63288 | 142218.739 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4371551 | 11.89560 | 95944.454 | 94.74 |
| ^1B1 | 2 | 0.6434406 | 17.50891 | 141218.896 | 96.41 |
| ^1B1 | 3 | 0.6733067 | 18.32161 | 147773.742 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3895862 | 10.60118 | 85504.276 | 99.19 |
| ^3B1 | 2 | 0.5818092 | 15.83183 | 127692.367 | 98.97 |
| ^3B1 | 3 | 0.6592376 | 17.93877 | 144685.918 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4371551 | 11.89560 | 95944.454 | 94.74 |
| ^1B2 | 2 | 0.6434406 | 17.50891 | 141218.896 | 96.41 |
| ^1B2 | 3 | 0.6733067 | 18.32161 | 147773.742 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3895862 | 10.60118 | 85504.276 | 99.19 |
| ^3B2 | 2 | 0.5818092 | 15.83183 | 127692.367 | 98.97 |
| ^3B2 | 3 | 0.6592376 | 17.93877 | 144685.918 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8764054 | 23.84820 | 192348.751 | 81.16 |
| ^1A2 | 2 | 0.8910201 | 24.24589 | 195556.307 | 94.23 |
| ^1A2 | 3 | 0.8960222 | 24.38200 | 196654.138 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8550197 | 23.26627 | 187655.134 | 99.00 |
| ^3A2 | 2 | 0.8811594 | 23.97757 | 193392.125 | 95.42 |
| ^3A2 | 3 | 0.8913987 | 24.25619 | 195639.391 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.5207445440
2 ^1A1 -110.4261724214
3 ^1A1 -110.2984344088
1 ^3A1 -110.5465964254
2 ^3A1 -110.4921004804
3 ^3A1 -110.3360080883
1 ^1B1 -110.5468492484
2 ^1B1 -110.3405637078
3 ^1B1 -110.3106976326
1 ^3B1 -110.5944181990
2 ^3B1 -110.4021951113
3 ^3B1 -110.3247667963
1 ^1B2 -110.5468492484
2 ^1B2 -110.3405637078
3 ^1B2 -110.3106976326
1 ^3B2 -110.5944181990
2 ^3B2 -110.4021951113
3 ^3B2 -110.3247667963
1 ^1A2 -110.1075989455
2 ^1A2 -110.0929842441
3 ^1A2 -110.0879821585
1 ^3A2 -110.1289846414
2 ^3A2 -110.1028449864
3 ^3A2 -110.0926056879
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7968.336 828.789
Date and time (Linux) : Wed Oct 9 15:23:49 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 12 minutes 49 seconds
Total wall time used in DALTON: 13 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 15:23:49 2019
Host name : nazare077.cluster
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