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BSE-PES/Data/diatomics/CO/TZ-FC/co_co-20.out
Pierre-Francois Loos 1f055f22a6 data
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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 15:14:18 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.85729855 Isotope 1
6 : 0.00000000 0.00000000 -1.14270145 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.679736 0.000000 1.000000 0.000000
IC 7.679736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65806.82 MHz ( 2.195079 cm-1)
@ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.61 seconds
Total CPU time used in HERMIT: 0.65 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
-0.118477
Huckel EWMO eigenvalues for symmetry : 2
-0.731716 -0.291384
Huckel EWMO eigenvalues for symmetry : 3
-0.731716 -0.291384
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:14:18 2019
Host name : nazare078.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 0.20 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.434374210 2.63D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004250
@ MULPOP C 0.33; O -0.33;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.759604777 5.94D-01 -3.25D-01 5 1 1 0
Virial theorem: -V/T = 1.992181
@ MULPOP C 0.02; O -0.02;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.774599528 1.25D-01 -1.50D-02 5 1 1 0
Virial theorem: -V/T = 1.997954
@ MULPOP C -0.02; O 0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.775906779 4.98D-02 -1.31D-03 5 1 1 0
Virial theorem: -V/T = 1.997127
@ MULPOP C -0.02; O 0.02;
-----------------------------------------------------------------------------
@ 5 -112.776023577 1.79D-02 -1.17D-04 5 1 1 0
Virial theorem: -V/T = 1.997681
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 6 -112.776041164 2.73D-03 -1.76D-05 5 1 1 0
Virial theorem: -V/T = 1.997543
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 7 -112.776041617 2.80D-04 -4.53D-07 5 1 1 0
Virial theorem: -V/T = 1.997558
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 8 -112.776041624 6.40D-05 -6.71D-09 5 1 1 0
Virial theorem: -V/T = 1.997559
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 9 -112.776041624 8.35D-06 -3.57D-10 5 1 1 0
Virial theorem: -V/T = 1.997559
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 10 -112.776041624 1.12D-06 -8.53D-12 5 1 1 0
Virial theorem: -V/T = 1.997559
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 11 -112.776041624 2.79D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.776041624135 2.79D-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 -20.66195438 -11.32832852 -1.57126122 -0.81029275 -0.54478465
0.26298071 0.32996521 0.64763226 0.81960070 0.88747003
1.06029602 1.24376305 1.60346563 1.78916920 2.30189880
2.74424688 2.90192807 3.17491022 3.26421213 3.44089294
4.08064505 5.01945097 5.57381764 6.03522757 6.75299198
2 B1 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307
1.87623857 2.22832695 2.92080544 3.28680191 3.36725810
3.85870144 4.31981353 5.52360788 6.97038797 7.03398220
7.67847708
3 B2 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307
1.87623857 2.22832695 2.92080544 3.28680191 3.36725810
3.85870144 4.31981353 5.52360788 6.97038797 7.03398220
7.67847708
4 A2 0.81960070 1.78916920 3.17491022 3.26421213 6.03522757
6.75299198
E(LUMO) : 0.16262017 au (symmetry 2)
- E(HOMO) : -0.54478465 au (symmetry 1)
------------------------------------------
gap : 0.70740481 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.387 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.776041624135
@ Nuclear repulsion: 24.000000000000
@ Electronic energy: -136.776041624135
@ Final gradient norm: 0.000000279234
Date and time (Linux) : Wed Oct 9 15:14:18 2019
Host name : nazare078.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 0.0008 0.9981 -0.0355 -0.0123 0.0115 -0.1108 -0.0025
2 C :s 0.0030 -0.0029 0.4074 0.4851 0.6569 -0.2516 0.3461
3 C :s 0.0002 0.0054 -0.0033 0.0096 -0.0110 0.3624 0.8027
4 C :s 0.0006 -0.0034 -0.1179 -0.1621 0.2323 -3.6301 -2.5271
5 C :pz 0.0012 0.0107 0.3914 0.2455 -0.7185 -0.1025 -0.2285
6 C :pz 0.0012 -0.0049 -0.0783 -0.0358 0.0833 -0.4248 -0.3131
7 C :pz 0.0005 -0.0032 -0.1217 -0.1082 0.1357 -1.7265 1.4402
8 C :dxx -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078
9 C :dyy -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078
10 C :dzz 0.0001 0.0018 0.0196 0.0125 -0.0128 0.0386 0.0666
11 C :dxx 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074
12 C :dyy 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074
13 C :dzz 0.0003 0.0022 0.0143 0.0130 -0.0130 0.1204 0.7019
14 C :fxxz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231
15 C :fyyz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231
16 C :fzzz -0.0001 0.0005 0.0050 0.0019 -0.0030 -0.0111 0.0243
17 O :s 0.9951 -0.0018 -0.0226 -0.0107 0.0043 0.0166 0.0160
18 O :s -0.0157 -0.0024 0.7737 -0.4930 -0.0810 0.3278 -0.0421
19 O :s 0.0066 0.0002 -0.0072 -0.0090 0.0026 -0.1999 0.0721
20 O :s -0.0039 -0.0006 -0.1289 -0.1222 -0.0183 3.3744 -1.4458
21 O :pz -0.0049 -0.0035 -0.2933 -0.7982 0.3370 0.0652 0.1135
22 O :pz 0.0047 0.0058 0.0776 0.0803 -0.0468 -0.1347 -0.1196
23 O :pz 0.0028 0.0018 0.0896 0.0897 -0.0156 -0.6460 0.3562
24 O :dxx 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065
25 O :dyy 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065
26 O :dzz 0.0015 0.0003 0.0080 0.0064 -0.0037 -0.0186 0.0026
27 O :dxx 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498
28 O :dyy 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498
29 O :dzz 0.0021 -0.0012 0.0031 0.0013 -0.0004 -0.1026 0.0985
Orbital 8 9 10 11 12 13 14
1 C :s 0.2704 0.0000 -0.0955 -0.2334 0.4456 -0.0686 0.0000
2 C :s 1.0883 0.0000 -0.1830 -0.9089 2.6322 -0.6560 0.0000
3 C :s 0.6085 -0.0000 0.3637 -0.5407 -1.8296 0.1439 -0.0000
4 C :s -1.2228 0.0000 -1.8306 -2.4269 2.2285 0.0135 -0.0000
5 C :pz -0.0174 0.0000 0.2874 -0.0948 -0.2358 -1.7223 -0.0000
6 C :pz 1.2250 -0.0000 0.5427 -0.9641 -1.0264 0.9940 0.0000
7 C :pz -0.2343 0.0000 -1.3591 -1.9477 -0.4412 -0.0377 0.0000
8 C :dxx 0.0480 0.0151 0.0553 -0.0435 -0.2243 -0.0321 0.0170
9 C :dyy 0.0480 -0.0151 0.0553 -0.0435 -0.2243 -0.0321 -0.0170
10 C :dzz 0.0776 -0.0000 0.0188 -0.1129 -0.2657 0.1538 -0.0000
11 C :dxx 0.3699 -0.4920 0.5762 -0.3677 -1.3893 0.3882 -0.2286
12 C :dyy 0.3699 0.4920 0.5762 -0.3677 -1.3893 0.3882 0.2286
13 C :dzz 0.5524 -0.0000 -0.4716 -0.4511 -1.8595 -0.8586 0.0000
14 C :fxxz -0.0505 -0.0116 -0.0353 0.0578 0.0199 -0.1186 0.0520
15 C :fyyz -0.0505 0.0116 -0.0353 0.0578 0.0199 -0.1186 -0.0520
16 C :fzzz -0.0631 0.0000 -0.1012 0.0020 -0.0100 -0.1157 0.0000
17 O :s 0.0314 -0.0000 0.0647 -0.1709 0.0672 0.1905 0.0000
18 O :s -0.0890 0.0000 -0.0868 -0.9264 0.1916 0.9464 -0.0000
19 O :s -0.2652 0.0000 -0.0083 -1.2380 0.0642 0.5241 -0.0000
20 O :s -0.4690 0.0000 1.7474 10.7217 2.3171 -1.0967 -0.0000
21 O :pz -0.2044 0.0000 0.4814 -0.1802 0.2093 -0.5024 0.0000
22 O :pz -0.6552 -0.0000 -0.4078 0.1325 -0.4007 -0.9937 -0.0000
23 O :pz 2.3143 -0.0000 0.1702 -2.2878 -1.2338 1.0738 -0.0000
24 O :dxx -0.0371 -0.0058 -0.0100 -0.1027 -0.0030 0.0435 -0.0053
25 O :dyy -0.0371 0.0058 -0.0100 -0.1027 -0.0030 0.0435 0.0053
26 O :dzz -0.0107 0.0000 0.0063 -0.1103 0.0134 0.0277 -0.0000
27 O :dxx -0.1884 -0.0390 -0.0299 -0.9496 0.0282 0.5052 0.5077
28 O :dyy -0.1884 0.0390 -0.0299 -0.9496 0.0282 0.5052 -0.5077
29 O :dzz -0.2658 0.0000 0.0385 -0.9934 0.1733 0.1196 0.0000
30 O :fxxz 0.0406 -0.0014 0.0044 -0.0121 0.0252 0.0283 -0.0012
31 O :fyyz 0.0406 0.0014 0.0044 -0.0121 0.0252 0.0283 0.0012
32 O :fzzz 0.0588 -0.0000 0.0188 -0.0276 0.0070 0.0726 -0.0000
Orbital 15
1 C :s 0.4845
2 C :s 2.0501
3 C :s 1.6690
4 C :s -0.4343
5 C :pz -1.5802
6 C :pz 6.1345
7 C :pz 1.1398
8 C :dxx 0.1970
9 C :dyy 0.1970
10 C :dzz 0.2706
11 C :dxx 0.5538
12 C :dyy 0.5538
13 C :dzz 1.6140
14 C :fxxz -0.1883
15 C :fyyz -0.1883
16 C :fzzz -0.1968
17 O :s 0.0267
18 O :s 0.2784
19 O :s -0.2479
20 O :s -6.0568
21 O :pz 1.0530
22 O :pz -0.3416
23 O :pz 2.6853
24 O :dxx -0.0219
25 O :dyy -0.0219
26 O :dzz -0.0249
27 O :dxx 0.0242
28 O :dyy 0.0242
29 O :dzz -0.9479
30 O :fxxz 0.0511
31 O :fyyz 0.0511
32 O :fzzz 0.1428
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760
2 C :px 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689
3 C :px 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327
4 C :dxz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143
5 C :dxz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671
6 C :fxxx 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
7 C :fxyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
8 C :fxzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175
9 O :px -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118
10 O :px 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323
11 O :px 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576
12 O :dxz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026
13 O :dxz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356
14 O :fxxx -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
15 O :fxyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
16 O :fxzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576
Orbital 8 9 10 11
1 C :px -0.0000 0.0430 0.0945 -1.0379
2 C :px 0.0000 -0.5210 -0.7642 6.5196
3 C :px 0.0000 0.1348 -0.3649 -0.4712
4 C :dxz -0.0000 -0.8799 0.0793 -0.1643
5 C :dxz 0.0000 0.8593 -0.5496 0.0258
6 C :fxxx -0.2028 0.0513 0.2088 -0.9390
7 C :fxyy 0.6083 0.0513 0.2088 -0.9390
8 C :fxzz -0.0000 0.4296 -0.5329 -0.9833
9 O :px -0.0000 1.9527 2.8273 0.6251
10 O :px 0.0000 -3.2966 -3.8885 -0.7886
11 O :px -0.0000 -0.5436 0.1622 -0.0870
12 O :dxz 0.0000 0.0418 0.0178 0.0337
13 O :dxz 0.0000 0.0064 -0.4307 -0.2261
14 O :fxxx -0.0102 0.2241 0.2851 0.0551
15 O :fxyy 0.0305 0.2241 0.2851 0.0551
16 O :fxzz 0.0000 0.1288 0.4168 0.0510
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760
2 C :py 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689
3 C :py 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327
4 C :dyz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143
5 C :dyz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671
6 C :fxxy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
7 C :fyyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
8 C :fyzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175
9 O :py -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118
10 O :py 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323
11 O :py 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576
12 O :dyz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026
13 O :dyz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356
14 O :fxxy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
15 O :fyyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
16 O :fyzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576
Orbital 8 9 10 11
1 C :py -0.0000 0.0430 0.0945 -1.0379
2 C :py 0.0000 -0.5210 -0.7642 6.5196
3 C :py -0.0000 0.1348 -0.3649 -0.4712
4 C :dyz -0.0000 -0.8799 0.0793 -0.1643
5 C :dyz -0.0000 0.8593 -0.5496 0.0258
6 C :fxxy 0.6083 0.0513 0.2088 -0.9390
7 C :fyyy -0.2028 0.0513 0.2088 -0.9390
8 C :fyzz 0.0000 0.4296 -0.5329 -0.9833
9 O :py 0.0000 1.9527 2.8273 0.6251
10 O :py -0.0000 -3.2966 -3.8885 -0.7886
11 O :py 0.0000 -0.5436 0.1622 -0.0870
12 O :dyz -0.0000 0.0418 0.0178 0.0337
13 O :dyz 0.0000 0.0064 -0.4307 -0.2261
14 O :fxxy 0.0305 0.2241 0.2851 0.0551
15 O :fyyy -0.0102 0.2241 0.2851 0.0551
16 O :fyzz 0.0000 0.1288 0.4168 0.0510
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0301 0.0339 0.7302 0.9078 0.2386 -0.0395
2 C :dxy -0.9841 -0.4571 -0.2339 -0.5854 0.0639 -0.1762
3 C :fxyz -0.0232 0.1040 0.8047 -0.7128 0.4723 -0.2111
4 O :dxy -0.0117 -0.0106 0.0252 0.0026 -0.2873 -1.1422
5 O :dxy -0.0780 1.0154 -0.4576 0.3696 -0.1075 0.7304
6 O :fxyz -0.0028 -0.0024 -0.0894 -0.0312 1.0513 -0.3221
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:14:18 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6620
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3283
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -113.1217245323458371
Iter. 1: Coupled cluster CC2 energy : -113.1214040710587199
Iter. 2: Coupled cluster CC2 energy : -113.1263323771384961
Iter. 3: Coupled cluster CC2 energy : -113.1276529883576103
Iter. 4: Coupled cluster CC2 energy : -113.1275024954494910
Iter. 5: Coupled cluster CC2 energy : -113.1274870500859890
Iter. 6: Coupled cluster CC2 energy : -113.1274923410386890
Iter. 7: Coupled cluster CC2 energy : -113.1274923660716780
Iter. 8: Coupled cluster CC2 energy : -113.1274922303448704
Iter. 9: Coupled cluster CC2 energy : -113.1274922288762355
CC2 energy converged to within 0.10D-07 is -113.127492228876
Final 2-norm of the CC vector function: 8.49162128D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7760416241
Total MP2 energy: -113.1217245323
Total CC2 energy: -113.1274922289
+--------------------------------------------+
! 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. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4488241749 12.2131270647
2 0.5074258211 13.8077589756
3 0.5691272539 15.4867403704
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.678668054020918
@@ 1 2 -112.620066407791953
@@ 1 3 -112.558364974971354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9271 %
Double Excitation Contribution : 3.0729 %
||T1||/||T2|| : 5.6163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.667134 |
| 3 3 | 1 1 | 97 | | 0.667134 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.057075 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.057075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9039 %
Double Excitation Contribution : 4.0961 %
||T1||/||T2|| : 4.8388
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 | | 0.920531 |
| 2 2 | 1 1 | 82 | | -0.219129 |
| 3 3 | 1 1 | 97 | | -0.219129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.054962 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.059448 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.055500 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057950 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.055500 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3784 %
Double Excitation Contribution : 3.6216 %
||T1||/||T2|| : 5.1587
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 | | 0.753905 |
| 2 2 | 1 1 | 82 | | -0.388579 |
| 3 3 | 1 1 | 97 | | -0.388579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.060158 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.040158 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.040158 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040175 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.065929 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.040175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.196345
Printed all double excitations greater than 0.038061
--------------------------
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. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3757166041 10.2237688682
2 0.4084181829 11.1136240944
3 0.4808557277 13.0847499561
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.751775624778631
@@ 1 2 -112.719074045931507
@@ 1 3 -112.646636501173106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1960 %
Double Excitation Contribution (+/-): 0.3691 % / 0.4349 %
||T1||/||T2|| : 11.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.659829 |
| 2 2 | 2 1 | 83 | | -0.206300 |
| 3 3 | 1 1 | 97 | | 0.659829 |
| 3 3 | 2 1 | 98 | | -0.206300 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.037220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0928 %
Double Excitation Contribution (+/-): 0.2049 % / 0.7023 %
||T1||/||T2|| : 10.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666471 |
| 3 3 | 1 1 | 97 | | -0.666471 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.044144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9225 %
Double Excitation Contribution (+/-): 0.3150 % / 0.7625 %
||T1||/||T2|| : 9.5818
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 | | 0.953355 |
| 1 1 | 2 3 | 56 | | 0.221916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025211 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.023761 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.024328 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026907 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.024328 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020760
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496568371 9.5146465360
2 0.5455123944 14.8441473544
3 0.6150629032 16.7367129709
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.777835391774630
@@ 2 2 -112.581979834511586
@@ 2 3 -112.512429325725989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3373 %
Double Excitation Contribution : 3.6627 %
||T1||/||T2|| : 5.1285
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 | | 0.935065 |
| 2 1 | 2 3 | 32 | | -0.199878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.056076 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039076 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.050298 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.045421 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.056647 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.042829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6237 %
Double Excitation Contribution : 6.3763 %
||T1||/||T2|| : 3.8318
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 | | 0.912366 |
| 2 1 | 2 2 | 17 | | -0.204014 |
| 2 1 | 1 3 | 31 | | 0.198764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.101617 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086428 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.076518 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193519
Printed all double excitations greater than 0.050503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7046 %
Double Excitation Contribution : 3.2954 %
||T1||/||T2|| : 5.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.227835 |
| 2 1 | 2 3 | 32 | | 0.928869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039126 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.075777 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.043894 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.040096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036306
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2604855110 7.0881713200
2 0.4900799606 13.3357541028
3 0.5916317241 16.0991181559
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.867006717909462
@@ 2 2 -112.637412268228204
@@ 2 3 -112.535860504754353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.1729 % / 0.4887 %
||T1||/||T2|| : 12.2528
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 | | 0.943322 |
| 2 1 | 2 3 | 32 | | -0.295961 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.022121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2598 %
Double Excitation Contribution (+/-): 0.5101 % / 1.2301 %
||T1||/||T2|| : 7.5144
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 | | 0.939868 |
| 2 1 | 2 2 | 17 | | -0.276901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.040116 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.037839 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0649 %
Double Excitation Contribution (+/-): 0.2623 % / 0.6728 %
||T1||/||T2|| : 10.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.342382 |
| 2 1 | 1 3 | 31 | | 0.270412 |
| 2 1 | 2 3 | 32 | | 0.883205 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | -0.020494 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022785 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019340
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496568371 9.5146465360
2 0.5455123944 14.8441473544
3 0.6150629032 16.7367129709
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.777835391774630
@@ 3 2 -112.581979834511600
@@ 3 3 -112.512429325726004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3373 %
Double Excitation Contribution : 3.6627 %
||T1||/||T2|| : 5.1285
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 | | 0.935065 |
| 3 1 | 2 3 | 32 | | -0.199878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.045421 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039076 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.050298 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.056076 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.042829 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.056647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6237 %
Double Excitation Contribution : 6.3763 %
||T1||/||T2|| : 3.8318
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 | | 0.912366 |
| 3 1 | 2 2 | 17 | | -0.204014 |
| 3 1 | 1 3 | 31 | | 0.198764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086428 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.101617 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059067 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.076518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193519
Printed all double excitations greater than 0.050503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7046 %
Double Excitation Contribution : 3.2954 %
||T1||/||T2|| : 5.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.227835 |
| 3 1 | 2 3 | 32 | | 0.928869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.039126 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.075777 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.043894 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.040096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036306
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2604855110 7.0881713200
2 0.4900799606 13.3357541028
3 0.5916317241 16.0991181559
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.867006717909447
@@ 3 2 -112.637412268228218
@@ 3 3 -112.535860504754368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.1729 % / 0.4887 %
||T1||/||T2|| : 12.2528
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 | | 0.943322 |
| 3 1 | 2 3 | 32 | | -0.295961 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.022121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2598 %
Double Excitation Contribution (+/-): 0.5101 % / 1.2301 %
||T1||/||T2|| : 7.5144
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 | | 0.939868 |
| 3 1 | 2 2 | 17 | | -0.276901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045672 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.040116 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.037839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0649 %
Double Excitation Contribution (+/-): 0.2623 % / 0.6728 %
||T1||/||T2|| : 10.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.342382 |
| 3 1 | 1 3 | 31 | | 0.270412 |
| 3 1 | 2 3 | 32 | | 0.883205 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | -0.020494 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022785 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019340
*******************************************************************************
--------------------------
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. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4372713409 11.8987584614
2 0.4488241571 12.2131265813
3 0.7486544352 20.3719234763
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.690220887969545
@@ 4 2 -112.678668071785836
@@ 4 3 -112.378837793690877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6822 %
Double Excitation Contribution : 3.3178 %
||T1||/||T2|| : 5.3982
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 | | 0.663491 |
| 3 2 | 1 1 | 19 | | -0.663475 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.050656 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.050657 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.050657 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.050656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1166 %
Double Excitation Contribution : 3.8834 %
||T1||/||T2|| : 4.9750
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 | | 0.664339 |
| 3 2 | 1 1 | 19 | | 0.664340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.059626 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.054041 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.059626 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.054041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9164 %
Double Excitation Contribution : 5.0836 %
||T1||/||T2|| : 4.3210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.662821 |
| 3 2 | 2 1 | 20 | | 0.662871 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.066924 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.070404 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.070398 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.066929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.194850
Printed all double excitations greater than 0.045094
*******************************************************************************
--------------------------
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. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4084186098 11.1136357107
2 0.4362341449 11.8705349234
3 0.7434950826 20.2315303506
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.719073619040699
@@ 4 2 -112.691258083940099
@@ 4 3 -112.383997146286774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0928 %
Double Excitation Contribution (+/-): 0.2049 % / 0.7023 %
||T1||/||T2|| : 10.4515
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 | | 0.666471 |
| 3 2 | 1 1 | 19 | | 0.666471 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.023458 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.020684 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.023458 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.020684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8648 %
Double Excitation Contribution (+/-): 0.2365 % / 0.8987 %
||T1||/||T2|| : 9.3322
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 | | -0.671117 |
| 3 2 | 1 1 | 19 | | 0.671128 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.028402 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022776 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.028402 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4687 %
Double Excitation Contribution (+/-): 0.3779 % / 1.1533 %
||T1||/||T2|| : 8.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.672026 |
| 3 2 | 2 1 | 20 | | 0.671753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.031844 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.033623 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.033641 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.031826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024749
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1274922288762355
Iter. 1: Coupled cluster CCSD energy : -113.1185966679366999
Iter. 2: Coupled cluster CCSD energy : -113.1259754291500457
Iter. 3: Coupled cluster CCSD energy : -113.1272904289710510
Iter. 4: Coupled cluster CCSD energy : -113.1273043886456833
Iter. 5: Coupled cluster CCSD energy : -113.1273348383081299
Iter. 6: Coupled cluster CCSD energy : -113.1273242336689151
Iter. 7: Coupled cluster CCSD energy : -113.1273221596249101
Iter. 8: Coupled cluster CCSD energy : -113.1273216896003930
Iter. 9: Coupled cluster CCSD energy : -113.1273214284510686
Iter. 10: Coupled cluster CCSD energy : -113.1273213960367343
Iter. 11: Coupled cluster CCSD energy : -113.1273213647751277
Iter. 12: Coupled cluster CCSD energy : -113.1273213648817517
CCSD energy converged to within 0.10D-07 is -113.127321364882
Final 2-norm of the CC vector function: 7.38349117D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1274922289
Total CCSD energy: -113.1273213649
+--------------------------------------------+
! 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 0.4332280035 11.7887336534
2 0.5068658634 13.7925217516
3 0.5673061414 15.4371853778
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.694093361394835
@@ 1 2 -112.620455501494106
@@ 1 3 -112.560015223498638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7169 %
Double Excitation Contribution : 5.2831 %
||T1||/||T2|| : 4.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.656588 |
| 3 3 | 1 1 | 97 | | 0.656588 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.073868 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.049146 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.073868 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.049146 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.048608 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.048608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8788 %
Double Excitation Contribution : 6.1212 %
||T1||/||T2|| : 3.9162
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 | | 0.914491 |
| 2 2 | 1 1 | 82 | | -0.209167 |
| 3 3 | 1 1 | 97 | | -0.209167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.060473 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.070659 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.051442 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.069318 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.072973 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.069318 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.072973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.193782
Printed all double excitations greater than 0.049482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2508 %
Double Excitation Contribution : 5.7492 %
||T1||/||T2|| : 4.0489
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 | | 0.804745 |
| 2 2 | 1 1 | 82 | | -0.326811 |
| 3 3 | 1 1 | 97 | | -0.326811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.084025 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.069791 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.069791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047955
--------------------------
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 0.3641492425 9.9090049485
2 0.3984178031 10.8414999151
3 0.4808973279 13.0858819564
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.763172122343491
@@ 1 2 -112.728903561825490
@@ 1 3 -112.646424036933098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.3853 % / 0.5653 %
||T1||/||T2|| : 10.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.658172 |
| 2 2 | 2 1 | 83 | | -0.208109 |
| 3 3 | 1 1 | 97 | | 0.658172 |
| 3 3 | 2 1 | 98 | | -0.208109 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.038211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8842 %
Double Excitation Contribution (+/-): 0.1644 % / 0.9514 %
||T1||/||T2|| : 9.4139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.664206 |
| 2 2 | 2 1 | 83 | | -0.201512 |
| 3 3 | 1 1 | 97 | | -0.664206 |
| 3 3 | 2 1 | 98 | | 0.201512 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.050489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5108 %
Double Excitation Contribution (+/-): 0.2645 % / 1.2246 %
||T1||/||T2|| : 8.1334
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 | | 0.955623 |
| 1 1 | 2 3 | 56 | | 0.205535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029581 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028365 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.033261 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.034979 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.033261 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.034979 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.025901 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.025901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024406
*******************************************************************************
--------------------------
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 0.3468702848 9.4388205902
2 0.5441284780 14.8064890740
3 0.6131120457 16.6836274383
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.780451080098914
@@ 2 2 -112.583192886897109
@@ 2 3 -112.514209319217599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5816 %
Double Excitation Contribution : 5.4184 %
||T1||/||T2|| : 4.1780
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 | | 0.929299 |
| 2 1 | 2 3 | 32 | | -0.199855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061463 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.048828 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064321 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.090237 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.053455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1786 %
Double Excitation Contribution : 9.8214 %
||T1||/||T2|| : 3.0301
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 | | 0.893951 |
| 2 1 | 2 2 | 17 | | -0.210847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098226 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.072192 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.151491 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.081617 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.072763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.189925
Printed all double excitations greater than 0.062678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7764 %
Double Excitation Contribution : 5.2236 %
||T1||/||T2|| : 4.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.237699 |
| 2 1 | 2 3 | 32 | | 0.914702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118769 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047330 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.057639 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.057703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.194706
Printed all double excitations greater than 0.045710
*******************************************************************************
--------------------------
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 0.2592282698 7.0539600481
2 0.4915829592 13.3766527750
3 0.5888361864 16.0230477035
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.868093095064680
@@ 2 2 -112.635738405639628
@@ 2 3 -112.538485178531346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.1539 % / 0.7732 %
||T1||/||T2|| : 10.3371
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 | | 0.940857 |
| 2 1 | 2 3 | 32 | | -0.299067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021187 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020583 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020023 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031730 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.023374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1716 %
Double Excitation Contribution (+/-): 0.3486 % / 1.4798 %
||T1||/||T2|| : 7.3275
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 | | 0.935850 |
| 2 1 | 2 2 | 17 | | -0.282796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.038272 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.029349 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043069 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.033934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5415 %
Double Excitation Contribution (+/-): 0.2285 % / 1.2300 %
||T1||/||T2|| : 8.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.307357 |
| 2 1 | 1 3 | 31 | | 0.273566 |
| 2 1 | 2 3 | 32 | | 0.894786 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.047399 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.030617 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024720 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024975 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.025522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024153
*******************************************************************************
--------------------------
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 0.3468702848 9.4388205902
2 0.5441284780 14.8064890740
3 0.6131120457 16.6836274383
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.780451080098914
@@ 3 2 -112.583192886897109
@@ 3 3 -112.514209319217628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5816 %
Double Excitation Contribution : 5.4184 %
||T1||/||T2|| : 4.1780
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 | | 0.929299 |
| 3 1 | 2 3 | 32 | | -0.199855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.048828 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064321 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061463 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.053455 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.090237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1786 %
Double Excitation Contribution : 9.8214 %
||T1||/||T2|| : 3.0301
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 | | 0.893951 |
| 3 1 | 2 2 | 17 | | -0.210847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.072192 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098226 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.081617 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.151491 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.072763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.189925
Printed all double excitations greater than 0.062678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7764 %
Double Excitation Contribution : 5.2236 %
||T1||/||T2|| : 4.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.237699 |
| 3 1 | 2 3 | 32 | | 0.914702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118769 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047330 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.057639 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.057703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.194706
Printed all double excitations greater than 0.045710
*******************************************************************************
--------------------------
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 0.2592282698 7.0539600481
2 0.4915829592 13.3766527750
3 0.5888361864 16.0230477035
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.868093095064680
@@ 3 2 -112.635738405639614
@@ 3 3 -112.538485178531360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.1539 % / 0.7732 %
||T1||/||T2|| : 10.3371
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 | | 0.940857 |
| 3 1 | 2 3 | 32 | | -0.299067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021187 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020583 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020023 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031730 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.023374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1716 %
Double Excitation Contribution (+/-): 0.3486 % / 1.4798 %
||T1||/||T2|| : 7.3275
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 | | 0.935850 |
| 3 1 | 2 2 | 17 | | -0.282796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043069 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.038272 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.033934 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.029349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5415 %
Double Excitation Contribution (+/-): 0.2285 % / 1.2300 %
||T1||/||T2|| : 8.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.307357 |
| 3 1 | 1 3 | 31 | | 0.273566 |
| 3 1 | 2 3 | 32 | | 0.894786 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024975 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.047399 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.030617 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024720 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.025522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024153
*******************************************************************************
--------------------------
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 0.4278101718 11.6413069541
2 0.4332271687 11.7887109387
3 0.7412922730 20.1715888512
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.699511193069696
@@ 4 2 -112.694094196143269
@@ 4 3 -112.386029091929061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4329 %
Double Excitation Contribution : 4.5671 %
||T1||/||T2|| : 4.5712
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 | | 0.657145 |
| 3 2 | 1 1 | 19 | | -0.657145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.061303 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.061303 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.061303 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.061303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1167 %
Double Excitation Contribution : 6.8833 %
||T1||/||T2|| : 3.6780
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 | | 0.651024 |
| 3 2 | 1 1 | 19 | | 0.651024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.096409 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.077994 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.068503 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077994 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.192994
Printed all double excitations greater than 0.052472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7094 %
Double Excitation Contribution : 7.2906 %
||T1||/||T2|| : 3.5660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.650684 |
| 3 2 | 2 1 | 20 | | 0.650694 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.064332 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.074805 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.074804 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.064333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054002
*******************************************************************************
--------------------------
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 0.3984191447 10.8415364220
2 0.4211878213 11.4611036290
3 0.7359209553 20.0254278624
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.728902220221414
@@ 4 2 -112.706133543615465
@@ 4 3 -112.391400409596869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8842 %
Double Excitation Contribution (+/-): 0.1644 % / 0.9514 %
||T1||/||T2|| : 9.4141
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 | | 0.664198 |
| 2 3 | 2 1 | 35 | | -0.201533 |
| 3 2 | 1 1 | 19 | | 0.664199 |
| 3 2 | 2 1 | 20 | | -0.201532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.028830 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.021667 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.028830 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.021667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1950 %
Double Excitation Contribution (+/-): 0.1845 % / 1.6205 %
||T1||/||T2|| : 7.3758
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 | | -0.666658 |
| 3 2 | 1 1 | 19 | | 0.666658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.049764 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.037199 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.037199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9050 %
Double Excitation Contribution (+/-): 0.2588 % / 1.8363 %
||T1||/||T2|| : 6.8361
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 | | 0.198048 |
| 2 3 | 2 1 | 35 | | 0.667990 |
| 3 2 | 1 1 | 19 | | 0.198001 |
| 3 2 | 2 1 | 20 | | 0.667814 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.030830 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.030835 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.032999 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.036062 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.030473 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.036072 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.030465 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028949
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1273213648817517
Iter. 1: Coupled cluster CC3 energy : -113.1437310726089720
Iter. 2: Coupled cluster CC3 energy : -113.1429062106640373
Iter. 3: Coupled cluster CC3 energy : -113.1433773564316994
Iter. 4: Coupled cluster CC3 energy : -113.1435049482176254
Iter. 5: Coupled cluster CC3 energy : -113.1434934044091989
Iter. 6: Coupled cluster CC3 energy : -113.1434962166381979
Iter. 7: Coupled cluster CC3 energy : -113.1434968415158551
Iter. 8: Coupled cluster CC3 energy : -113.1434968469426252
CC3 energy converged to within 0.10D-07 is -113.143496846943
Final 2-norm of the CC vector function: 2.93027195D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1273213649
Total CC3 energy: -113.1434968469
+--------------------------------------------+
! 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= 0.567306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4316038711 11.7445387618
2 0.4995580844 13.5936669711
3 0.5616880317 15.2843088360
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.711892975888517
@@ 1 2 -112.643938762494415
@@ 1 3 -112.581808815269383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5382 %
Double Excitation Contribution : 6.4618 %
||T1||/||T2|| : 3.8047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.653076 |
| 3 3 | 1 1 | 97 | | 0.653076 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.083390 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054834 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083390 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054834 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.060497 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.060497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.193430
Printed all double excitations greater than 0.050840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3563 %
Double Excitation Contribution : 7.6437 %
||T1||/||T2|| : 3.4760
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 | | 0.914957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.070246 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076636 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.079660 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.083840 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.079660 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.083840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6384 %
Double Excitation Contribution : 7.3616 %
||T1||/||T2|| : 3.5474
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 | | 0.817494 |
| 2 2 | 1 1 | 82 | | -0.305128 |
| 3 3 | 1 1 | 97 | | -0.305128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.090659 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.054648 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.054648 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.082769 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.192498
Printed all double excitations greater than 0.054265
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= 0.561688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431611 11.744727
2 0.499577 13.594192
3 0.561700 15.284643
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.581796521299367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5382 %
Double Excitation Contribution : 6.4618 %
||T1||/||T2|| : 3.8047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.653076 |
| 3 3 | 1 1 | 97 | | 0.653076 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.083390 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054834 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083390 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054834 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.060497 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.060497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.193430
Printed all double excitations greater than 0.050840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3565 %
Double Excitation Contribution : 7.6435 %
||T1||/||T2|| : 3.4761
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 | | 0.914948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.070246 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076636 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.079659 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.083840 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.079659 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.083840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6409 %
Double Excitation Contribution : 7.3591 %
||T1||/||T2|| : 3.5481
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 | | 0.817484 |
| 2 2 | 1 1 | 82 | | -0.305148 |
| 3 3 | 1 1 | 97 | | -0.305148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.090646 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.054632 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.054632 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.082756 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.192500
Printed all double excitations greater than 0.054255
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= 0.499577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431759 11.748771
2 0.499847 13.601516
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= 0.499847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431759 11.748762
2 0.499846 13.601493
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.643651170656199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5735 %
Double Excitation Contribution : 6.4265 %
||T1||/||T2|| : 3.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.653193 |
| 3 3 | 1 1 | 97 | | 0.653193 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.083075 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054645 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083075 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054645 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.060150 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.060150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.193467
Printed all double excitations greater than 0.050701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3989 %
Double Excitation Contribution : 7.6011 %
||T1||/||T2|| : 3.4865
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 | | 0.914897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.069948 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076455 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.079387 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.083562 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.079387 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.083562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.192249
Printed all double excitations greater than 0.055140
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431911 11.752899
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431911 11.752894
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.711585916657313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6082 %
Double Excitation Contribution : 6.3918 %
||T1||/||T2|| : 3.8269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.653309 |
| 3 3 | 1 1 | 97 | | 0.653309 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.082780 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054476 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.082780 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054476 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.059775 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.193503
Printed all double excitations greater than 0.050564
--------------------------
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= 0.480897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3667296755 9.9792221012
2 0.3996795231 10.8758330648
3 0.4736197080 12.8878478430
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.776767171444021
@@ 1 2 -112.743817323812266
@@ 1 3 -112.669877138971458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8501 %
Double Excitation Contribution (+/-): 0.5033 % / 0.6465 %
||T1||/||T2|| : 9.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.658459 |
| 2 2 | 2 1 | 83 | | -0.205028 |
| 3 3 | 1 1 | 97 | | 0.658459 |
| 3 3 | 2 1 | 98 | | -0.205028 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6368 %
Double Excitation Contribution (+/-): 0.1877 % / 1.1755 %
||T1||/||T2|| : 8.5064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.664089 |
| 3 3 | 1 1 | 97 | | -0.664089 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.059994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1566 %
Double Excitation Contribution (+/-): 0.3187 % / 1.5248 %
||T1||/||T2|| : 7.2970
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 | | 0.955606 |
| 1 1 | 2 3 | 56 | | 0.200134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032392 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.029856 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.037764 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.039685 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.037764 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.039685 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.031049 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.031049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027155
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= 0.473620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366722 9.979000
2 0.399674 10.875691
3 0.473638 12.888349
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.669858707920142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8501 %
Double Excitation Contribution (+/-): 0.5033 % / 0.6465 %
||T1||/||T2|| : 9.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.658460 |
| 2 2 | 2 1 | 83 | | -0.205027 |
| 3 3 | 1 1 | 97 | | 0.658460 |
| 3 3 | 2 1 | 98 | | -0.205027 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6368 %
Double Excitation Contribution (+/-): 0.1877 % / 1.1755 %
||T1||/||T2|| : 8.5064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.664089 |
| 3 3 | 1 1 | 97 | | -0.664089 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.059994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1566 %
Double Excitation Contribution (+/-): 0.3187 % / 1.5248 %
||T1||/||T2|| : 7.2970
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 | | 0.955606 |
| 1 1 | 2 3 | 56 | | 0.200134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032392 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.029856 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.037764 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.039686 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.037764 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.039686 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.031049 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.031049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027155
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= 0.399674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366744 9.979625
2 0.399744 10.877580
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.743753121278374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8567 %
Double Excitation Contribution (+/-): 0.4986 % / 0.6447 %
||T1||/||T2|| : 9.2987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.658469 |
| 2 2 | 2 1 | 83 | | -0.205096 |
| 3 3 | 1 1 | 97 | | 0.658469 |
| 3 3 | 2 1 | 98 | | -0.205096 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.045902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6450 %
Double Excitation Contribution (+/-): 0.1870 % / 1.1679 %
||T1||/||T2|| : 8.5324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.664110 |
| 3 3 | 1 1 | 97 | | -0.664110 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.059638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023281
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366756 9.979936
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 -112.776740931945042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8589 %
Double Excitation Contribution (+/-): 0.4971 % / 0.6440 %
||T1||/||T2|| : 9.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.658474 |
| 2 2 | 2 1 | 83 | | -0.205116 |
| 3 3 | 1 1 | 97 | | 0.658474 |
| 3 3 | 2 1 | 98 | | -0.205116 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.045803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021365
*******************************************************************************
--------------------------
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= 0.613112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3426476623 9.3239171863
2 0.5366185420 14.6021333204
3 0.6074915171 16.5306850773
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.800849184686456
@@ 2 2 -112.606878304947571
@@ 2 3 -112.536005329798911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2100 %
Double Excitation Contribution : 6.7900 %
||T1||/||T2|| : 3.7051
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 | | 0.925878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071352 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106986 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063949 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.053076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4239 %
Double Excitation Contribution : 15.5761 %
||T1||/||T2|| : 2.3281
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 | | 0.863210 |
| 2 1 | 2 2 | 17 | | -0.211442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.131573 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.101036 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.201312 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.109764 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.102314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.183765
Printed all double excitations greater than 0.078933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3114 %
Double Excitation Contribution : 6.6886 %
||T1||/||T2|| : 3.7351
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 | | 0.922911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142766 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052001 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | 0.052275 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.060708 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.060793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051724
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= 0.607492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342667 9.324440
2 0.536641 14.602733
3 0.607508 16.531141
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.535988572114306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2104 %
Double Excitation Contribution : 6.7896 %
||T1||/||T2|| : 3.7052
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 | | 0.925869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071344 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106985 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063950 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.053074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4338 %
Double Excitation Contribution : 15.5662 %
||T1||/||T2|| : 2.3290
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 | | 0.863261 |
| 2 1 | 2 2 | 17 | | -0.211450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.131484 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.100955 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.201271 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.109734 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.102300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.183776
Printed all double excitations greater than 0.078908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3115 %
Double Excitation Contribution : 6.6885 %
||T1||/||T2|| : 3.7351
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 | | 0.922917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142768 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052000 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | 0.052274 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.060709 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.060793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051724
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= 0.536641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342924 9.331432
2 0.536866 14.608878
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= 0.536866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342923 9.331412
2 0.536866 14.608866
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.606630897597285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2449 %
Double Excitation Contribution : 6.7551 %
||T1||/||T2|| : 3.7153
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 | | 0.925928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071073 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056562 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068612 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106629 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063748 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.193127
Printed all double excitations greater than 0.051981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6222 %
Double Excitation Contribution : 15.3778 %
||T1||/||T2|| : 2.3458
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 | | 0.864243 |
| 2 1 | 2 2 | 17 | | -0.211375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130195 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.099757 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.199991 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.108872 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.101633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.183981
Printed all double excitations greater than 0.078429
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343559 9.348714
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343557 9.348667
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.799939644505102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3262 %
Double Excitation Contribution : 6.6738 %
||T1||/||T2|| : 3.7395
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 | | 0.926053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070426 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055975 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068399 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.105803 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.063293 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.193211
Printed all double excitations greater than 0.051667
*******************************************************************************
--------------------------
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= 0.588836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2562789176 6.9737040920
2 0.4898962561 13.3307552488
3 0.5830539001 15.8657036912
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.887217929331769
@@ 2 2 -112.653600590805354
@@ 2 3 -112.560442946825589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.1894 % / 0.9661 %
||T1||/||T2|| : 9.2489
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 | | 0.942131 |
| 2 1 | 2 3 | 32 | | -0.292318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022249 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038804 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.029239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1888 %
Double Excitation Contribution (+/-): 0.5410 % / 2.2702 %
||T1||/||T2|| : 5.8798
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 | | 0.930547 |
| 2 1 | 2 2 | 17 | | -0.282150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.050694 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041059 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058800 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.048669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9792 %
Double Excitation Contribution (+/-): 0.2865 % / 1.7343 %
||T1||/||T2|| : 6.9631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.250641 |
| 2 1 | 1 3 | 31 | | 0.273300 |
| 2 1 | 2 3 | 32 | | 0.910439 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.036175 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.061301 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033047 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.029728 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.034913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028431
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= 0.583054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256294 6.974123
2 0.489899 13.330841
3 0.583074 15.866245
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.560423053370513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.1894 % / 0.9661 %
||T1||/||T2|| : 9.2490
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 | | 0.942128 |
| 2 1 | 2 3 | 32 | | -0.292329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022248 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038805 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.029239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1911 %
Double Excitation Contribution (+/-): 0.5405 % / 2.2684 %
||T1||/||T2|| : 5.8823
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 | | 0.930559 |
| 2 1 | 2 2 | 17 | | -0.282159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.050662 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041027 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058759 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.048649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9798 %
Double Excitation Contribution (+/-): 0.2864 % / 1.7338 %
||T1||/||T2|| : 6.9643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.250652 |
| 2 1 | 1 3 | 31 | | 0.273312 |
| 2 1 | 2 3 | 32 | | 0.910435 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.036181 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.061287 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033040 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.029719 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.034904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028427
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= 0.489899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256611 6.982733
2 0.489967 13.332679
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.653529906399754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8509 %
Double Excitation Contribution (+/-): 0.1886 % / 0.9605 %
||T1||/||T2|| : 9.2750
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 | | 0.942096 |
| 2 1 | 2 3 | 32 | | -0.292512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024283 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022193 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038627 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.029084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2389 %
Double Excitation Contribution (+/-): 0.5302 % / 2.2308 %
||T1||/||T2|| : 5.9345
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 | | 0.930840 |
| 2 1 | 2 2 | 17 | | -0.282130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.050008 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040365 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.057975 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.048041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033233
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257304 7.001599
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257303 7.001562
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.886194173609056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8649 %
Double Excitation Contribution (+/-): 0.1867 % / 0.9484 %
||T1||/||T2|| : 9.3326
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 | | 0.941998 |
| 2 1 | 2 3 | 32 | | -0.292998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024060 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022082 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.021326 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038253 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.028709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021308
*******************************************************************************
--------------------------
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= 0.613112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3426476623 9.3239171863
2 0.5366185420 14.6021333204
3 0.6074915171 16.5306850773
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.800849184686442
@@ 3 2 -112.606878304947571
@@ 3 3 -112.536005329798911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2100 %
Double Excitation Contribution : 6.7900 %
||T1||/||T2|| : 3.7051
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 | | 0.925878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071352 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063949 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106986 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.053076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4239 %
Double Excitation Contribution : 15.5761 %
||T1||/||T2|| : 2.3281
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 | | 0.863210 |
| 3 1 | 2 2 | 17 | | -0.211442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.101036 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.131573 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.109764 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.201312 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.102314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.183765
Printed all double excitations greater than 0.078933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3114 %
Double Excitation Contribution : 6.6886 %
||T1||/||T2|| : 3.7351
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 | | 0.922911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142766 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | 0.052275 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052001 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.060708 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.060793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051724
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= 0.607492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342667 9.324440
2 0.536641 14.602733
3 0.607508 16.531141
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.535988572114292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2104 %
Double Excitation Contribution : 6.7896 %
||T1||/||T2|| : 3.7052
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 | | 0.925869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056826 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068704 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071344 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063950 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106985 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.053074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4338 %
Double Excitation Contribution : 15.5662 %
||T1||/||T2|| : 2.3290
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 | | 0.863261 |
| 3 1 | 2 2 | 17 | | -0.211450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.100955 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.131484 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.109734 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.201271 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.102300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.183776
Printed all double excitations greater than 0.078908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3115 %
Double Excitation Contribution : 6.6885 %
||T1||/||T2|| : 3.7351
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 | | 0.922917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.142768 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | 0.052274 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052000 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.060709 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.060793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051724
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= 0.536641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342924 9.331432
2 0.536866 14.608878
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= 0.536866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342923 9.331412
2 0.536866 14.608866
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.606630897597285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2449 %
Double Excitation Contribution : 6.7551 %
||T1||/||T2|| : 3.7153
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 | | 0.925928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.056562 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068612 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071073 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063748 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106629 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.193127
Printed all double excitations greater than 0.051981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6222 %
Double Excitation Contribution : 15.3778 %
||T1||/||T2|| : 2.3458
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 | | 0.864243 |
| 3 1 | 2 2 | 17 | | -0.211375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.099757 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130195 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.108872 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.199991 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.101633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.183981
Printed all double excitations greater than 0.078429
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343559 9.348714
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343557 9.348667
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.799939644505102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3262 %
Double Excitation Contribution : 6.6738 %
||T1||/||T2|| : 3.7395
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 | | 0.926053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055975 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068399 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070426 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.063293 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.105803 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.193211
Printed all double excitations greater than 0.051667
*******************************************************************************
--------------------------
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= 0.588836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2562789176 6.9737040920
2 0.4898962561 13.3307552488
3 0.5830539001 15.8657036912
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.887217929331769
@@ 3 2 -112.653600590805354
@@ 3 3 -112.560442946825589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.1894 % / 0.9661 %
||T1||/||T2|| : 9.2489
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 | | 0.942131 |
| 3 1 | 2 3 | 32 | | -0.292318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022249 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038804 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.029239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1888 %
Double Excitation Contribution (+/-): 0.5410 % / 2.2702 %
||T1||/||T2|| : 5.8798
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 | | 0.930547 |
| 3 1 | 2 2 | 17 | | -0.282150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058800 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.050694 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.048669 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9792 %
Double Excitation Contribution (+/-): 0.2865 % / 1.7343 %
||T1||/||T2|| : 6.9631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.250641 |
| 3 1 | 1 3 | 31 | | 0.273300 |
| 3 1 | 2 3 | 32 | | 0.910439 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.029728 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.036175 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.061301 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033047 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.034913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028431
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= 0.583054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256294 6.974123
2 0.489899 13.330841
3 0.583074 15.866245
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.560423053370499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.1894 % / 0.9661 %
||T1||/||T2|| : 9.2490
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 | | 0.942128 |
| 3 1 | 2 3 | 32 | | -0.292329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024395 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022248 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038805 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.029239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1911 %
Double Excitation Contribution (+/-): 0.5405 % / 2.2684 %
||T1||/||T2|| : 5.8823
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 | | 0.930559 |
| 3 1 | 2 2 | 17 | | -0.282159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058759 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.050662 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.048649 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9798 %
Double Excitation Contribution (+/-): 0.2864 % / 1.7338 %
||T1||/||T2|| : 6.9643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.250652 |
| 3 1 | 1 3 | 31 | | 0.273312 |
| 3 1 | 2 3 | 32 | | 0.910435 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.029719 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.036181 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.061287 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033040 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.034904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028427
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= 0.489899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256611 6.982733
2 0.489967 13.332679
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.653529906399754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8509 %
Double Excitation Contribution (+/-): 0.1886 % / 0.9605 %
||T1||/||T2|| : 9.2750
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 | | 0.942096 |
| 3 1 | 2 3 | 32 | | -0.292512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024283 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022193 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038627 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.029084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2389 %
Double Excitation Contribution (+/-): 0.5302 % / 2.2308 %
||T1||/||T2|| : 5.9345
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 | | 0.930840 |
| 3 1 | 2 2 | 17 | | -0.282130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.057975 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.050008 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.048041 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033233
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257304 7.001599
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257303 7.001562
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.886194173609056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8649 %
Double Excitation Contribution (+/-): 0.1867 % / 0.9484 %
||T1||/||T2|| : 9.3326
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 | | 0.941998 |
| 3 1 | 2 3 | 32 | | -0.292998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024060 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022082 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.021326 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038253 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.028709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021308
*******************************************************************************
--------------------------
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= 0.741292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4267116393 11.6114143648
2 0.4311658310 11.7326190864
3 0.6946654982 18.9028097688
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.716785207609391
@@ 4 2 -112.712331015912156
@@ 4 3 -112.448831348747504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2439 %
Double Excitation Contribution : 5.7561 %
||T1||/||T2|| : 4.0463
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 | | 0.653525 |
| 3 2 | 1 1 | 19 | | -0.653525 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.073553 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.073553 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073553 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.073553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2729 %
Double Excitation Contribution : 8.7271 %
||T1||/||T2|| : 3.2340
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 | | 0.645138 |
| 3 2 | 1 1 | 19 | | 0.645138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.121856 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.088932 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077661 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088932 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.077661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191074
Printed all double excitations greater than 0.059083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5299 %
Double Excitation Contribution : 95.4701 %
||T1||/||T2|| : 0.2178
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 | | 0.077595 |
| 3 2 | 1 1 | 19 | | 0.077595 |
| 4 1 | 1 2 | 7 | | 0.046494 |
| 4 1 | 1 3 | 13 | | -0.171855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.262610 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.262610 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.790762 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.246889 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.246889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.042567
Printed all double excitations greater than 0.195418
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= 0.694665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426790 11.613542
2 0.431288 11.735941
3 0.696086 18.941465
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= 0.696086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426788 11.613483
2 0.431284 11.735848
3 0.696044 18.940311
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.447453204681679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2692 %
Double Excitation Contribution : 5.7308 %
||T1||/||T2|| : 4.0558
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 | | 0.653610 |
| 3 2 | 1 1 | 19 | | -0.653610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.073280 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.073280 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073280 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.073280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.194185
Printed all double excitations greater than 0.047878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3166 %
Double Excitation Contribution : 8.6834 %
||T1||/||T2|| : 3.2429
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 | | 0.645290 |
| 3 2 | 1 1 | 19 | | 0.645290 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.121239 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.088661 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077448 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088661 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.077448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191119
Printed all double excitations greater than 0.058935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5548 %
Double Excitation Contribution : 95.4452 %
||T1||/||T2|| : 0.2185
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 | | 0.077226 |
| 3 2 | 1 1 | 19 | | 0.077226 |
| 4 1 | 1 2 | 7 | | 0.046647 |
| 4 1 | 1 3 | 13 | | -0.172976 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.262160 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.262160 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.790535 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.247422 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.247422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.042684
Printed all double excitations greater than 0.195392
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= 0.431284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427207 11.624904
2 0.431912 11.752932
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= 0.431912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427207 11.624881
2 0.431911 11.752898
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.711585784032138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3982 %
Double Excitation Contribution : 5.6018 %
||T1||/||T2|| : 4.1051
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 | | 0.654047 |
| 3 2 | 1 1 | 19 | | -0.654047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.071884 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.071884 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.071884 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.071884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5328 %
Double Excitation Contribution : 8.4672 %
||T1||/||T2|| : 3.2879
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 | | 0.646026 |
| 3 2 | 1 1 | 19 | | 0.646026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.118152 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.087328 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.076411 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.087328 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.076411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058197
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427213 11.625052
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.716284022864102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3982 %
Double Excitation Contribution : 5.6018 %
||T1||/||T2|| : 4.1051
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 | | 0.654047 |
| 3 2 | 1 1 | 19 | | -0.654047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.071884 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.071884 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.071884 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.071884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047336
*******************************************************************************
--------------------------
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= 0.735921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3994760078 10.8702951319
2 0.4192091130 11.4072602386
3 0.6570803608 17.8800661541
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.744020839105715
@@ 4 2 -112.724287733925294
@@ 4 3 -112.486416486157466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.1897 % / 1.2038 %
||T1||/||T2|| : 8.4119
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 | | 0.664015 |
| 3 2 | 1 1 | 19 | | 0.664015 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.035015 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026324 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.035015 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6415 %
Double Excitation Contribution (+/-): 0.2204 % / 2.1381 %
||T1||/||T2|| : 6.4343
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 | | -0.665425 |
| 3 2 | 1 1 | 19 | | 0.665425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.064828 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043392 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.043392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5895 %
Double Excitation Contribution (+/-): 7.6622 % / 87.7482 %
||T1||/||T2|| : 0.2193
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 | | -0.140386 |
| 2 3 | 2 1 | 35 | | 0.050133 |
| 3 2 | 1 1 | 19 | | 0.140386 |
| 3 2 | 2 1 | 20 | | -0.050133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.277404 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.233113 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.277404 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.725251 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.241122 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.241122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.042846
Printed all double excitations greater than 0.195357
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= 0.657080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399537 10.871949
2 0.419405 11.412583
3 0.659599 17.948595
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= 0.659599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399539 10.872011
2 0.419405 11.412581
3 0.659521 17.946472
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.483976104736072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6164 %
Double Excitation Contribution (+/-): 0.1890 % / 1.1946 %
||T1||/||T2|| : 8.4426
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 | | 0.664040 |
| 3 2 | 1 1 | 19 | | 0.664040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034786 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026118 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034786 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6639 %
Double Excitation Contribution (+/-): 0.2194 % / 2.1167 %
||T1||/||T2|| : 6.4658
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 | | -0.665493 |
| 3 2 | 1 1 | 19 | | 0.665493 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.064210 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043134 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.043134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4792 %
Double Excitation Contribution (+/-): 7.6408 % / 87.8800 %
||T1||/||T2|| : 0.2165
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 | | -0.138781 |
| 2 3 | 2 1 | 35 | | 0.049135 |
| 3 2 | 1 1 | 19 | | 0.138781 |
| 3 2 | 2 1 | 20 | | -0.049135 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.276850 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.232742 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.276850 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.725835 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.242108 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.242108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.042328
Printed all double excitations greater than 0.195469
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= 0.419405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399727 10.877131
2 0.419939 11.427112
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= 0.419939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399728 10.877140
2 0.419939 11.427114
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.723558108679910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6431 %
Double Excitation Contribution (+/-): 0.1872 % / 1.1697 %
||T1||/||T2|| : 8.5264
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 | | 0.664102 |
| 3 2 | 1 1 | 19 | | 0.664102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034149 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025567 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034149 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7226 %
Double Excitation Contribution (+/-): 0.2167 % / 2.0607 %
||T1||/||T2|| : 6.5506
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 | | -0.665660 |
| 3 2 | 1 1 | 19 | | 0.665660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.062565 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042450 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.042450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030182
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399746 10.877631
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.743751257393725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6448 %
Double Excitation Contribution (+/-): 0.1870 % / 1.1682 %
||T1||/||T2|| : 8.5317
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 | | 0.664110 |
| 3 2 | 1 1 | 19 | | 0.664110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034115 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025536 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034115 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023283
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7760416241
Total MP2 energy: -113.1217245323
Total CC2 energy: -113.1274922289
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4488242 | 12.21313 | 98505.519 | 96.93 |
| ^1A1 | 2 | 0.5074258 | 13.80776 | 111367.094 | 95.90 |
| ^1A1 | 3 | 0.5691273 | 15.48674 | 124908.993 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3757166 | 10.22377 | 82460.262 | 99.20 |
| ^3A1 | 2 | 0.4084182 | 11.11362 | 89637.429 | 99.09 |
| ^3A1 | 3 | 0.4808557 | 13.08475 | 105535.633 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3496568 | 9.51465 | 76740.805 | 96.34 |
| ^1B1 | 2 | 0.5455124 | 14.84415 | 119726.131 | 93.62 |
| ^1B1 | 3 | 0.6150629 | 16.73671 | 134990.703 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2604855 | 7.08817 | 57169.961 | 99.34 |
| ^3B1 | 2 | 0.4900800 | 13.33575 | 107560.118 | 98.26 |
| ^3B1 | 3 | 0.5916317 | 16.09912 | 129848.153 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3496568 | 9.51465 | 76740.805 | 96.34 |
| ^1B2 | 2 | 0.5455124 | 14.84415 | 119726.131 | 93.62 |
| ^1B2 | 3 | 0.6150629 | 16.73671 | 134990.703 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2604855 | 7.08817 | 57169.961 | 99.34 |
| ^3B2 | 2 | 0.4900800 | 13.33575 | 107560.118 | 98.26 |
| ^3B2 | 3 | 0.5916317 | 16.09912 | 129848.153 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4372713 | 11.89876 | 95969.965 | 96.68 |
| ^1A2 | 2 | 0.4488242 | 12.21313 | 98505.516 | 96.12 |
| ^1A2 | 3 | 0.7486544 | 20.37192 | 164310.655 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4084186 | 11.11364 | 89637.523 | 99.09 |
| ^3A2 | 2 | 0.4362341 | 11.87053 | 95742.327 | 98.86 |
| ^3A2 | 3 | 0.7434951 | 20.23153 | 163178.308 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6786680540
2 ^1A1 -112.6200664078
3 ^1A1 -112.5583649750
1 ^3A1 -112.7517756248
2 ^3A1 -112.7190740459
3 ^3A1 -112.6466365012
1 ^1B1 -112.7778353918
2 ^1B1 -112.5819798345
3 ^1B1 -112.5124293257
1 ^3B1 -112.8670067179
2 ^3B1 -112.6374122682
3 ^3B1 -112.5358605048
1 ^1B2 -112.7778353918
2 ^1B2 -112.5819798345
3 ^1B2 -112.5124293257
1 ^3B2 -112.8670067179
2 ^3B2 -112.6374122682
3 ^3B2 -112.5358605048
1 ^1A2 -112.6902208880
2 ^1A2 -112.6786680718
3 ^1A2 -112.3788377937
1 ^3A2 -112.7190736190
2 ^3A2 -112.6912580839
3 ^3A2 -112.3839971463
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1274922289
Total CCSD energy: -113.1273213649
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4332280 | 11.78873 | 95082.555 | 94.72 |
| ^1A1 | 2 | 0.5068659 | 13.79252 | 111244.197 | 93.88 |
| ^1A1 | 3 | 0.5673061 | 15.43719 | 124509.305 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3641492 | 9.90900 | 79921.520 | 99.05 |
| ^3A1 | 2 | 0.3984178 | 10.84150 | 87442.600 | 98.88 |
| ^3A1 | 3 | 0.4808973 | 13.08588 | 105544.763 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3468703 | 9.43882 | 76129.227 | 94.58 |
| ^1B1 | 2 | 0.5441285 | 14.80649 | 119422.396 | 90.18 |
| ^1B1 | 3 | 0.6131120 | 16.68363 | 134562.539 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2592283 | 7.05396 | 56894.028 | 99.07 |
| ^3B1 | 2 | 0.4915830 | 13.37665 | 107889.988 | 98.17 |
| ^3B1 | 3 | 0.5888362 | 16.02305 | 129234.604 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3468703 | 9.43882 | 76129.227 | 94.58 |
| ^1B2 | 2 | 0.5441285 | 14.80649 | 119422.396 | 90.18 |
| ^1B2 | 3 | 0.6131120 | 16.68363 | 134562.539 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2592283 | 7.05396 | 56894.028 | 99.07 |
| ^3B2 | 2 | 0.4915830 | 13.37665 | 107889.988 | 98.17 |
| ^3B2 | 3 | 0.5888362 | 16.02305 | 129234.604 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4278102 | 11.64131 | 93893.479 | 95.43 |
| ^1A2 | 2 | 0.4332272 | 11.78871 | 95082.372 | 93.12 |
| ^1A2 | 3 | 0.7412923 | 20.17159 | 162694.847 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3984191 | 10.84154 | 87442.894 | 98.88 |
| ^3A2 | 2 | 0.4211878 | 11.46110 | 92440.041 | 98.20 |
| ^3A2 | 3 | 0.7359210 | 20.02543 | 161515.979 | 97.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6940933614
2 ^1A1 -112.6204555015
3 ^1A1 -112.5600152235
1 ^3A1 -112.7631721223
2 ^3A1 -112.7289035618
3 ^3A1 -112.6464240369
1 ^1B1 -112.7804510801
2 ^1B1 -112.5831928869
3 ^1B1 -112.5142093192
1 ^3B1 -112.8680930951
2 ^3B1 -112.6357384056
3 ^3B1 -112.5384851785
1 ^1B2 -112.7804510801
2 ^1B2 -112.5831928869
3 ^1B2 -112.5142093192
1 ^3B2 -112.8680930951
2 ^3B2 -112.6357384056
3 ^3B2 -112.5384851785
1 ^1A2 -112.6995111931
2 ^1A2 -112.6940941961
3 ^1A2 -112.3860290919
1 ^3A2 -112.7289022202
2 ^3A2 -112.7061335436
3 ^3A2 -112.3914004096
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1273213649
Total CC3 energy: -113.1434968469
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4319109 | 11.75289 | 94793.491 | 93.61 |
| ^1A1 | 2 | 0.4998457 | 13.60149 | 109703.445 | 92.40 |
| ^1A1 | 3 | 0.5617003 | 15.28464 | 123278.971 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3667559 | 9.97994 | 80493.619 | 98.86 |
| ^3A1 | 2 | 0.3997437 | 10.87758 | 87733.606 | 98.65 |
| ^3A1 | 3 | 0.4736381 | 12.88835 | 103951.555 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3435572 | 9.34867 | 75402.090 | 93.33 |
| ^1B1 | 2 | 0.5368659 | 14.60887 | 117828.455 | 84.62 |
| ^1B1 | 3 | 0.6075083 | 16.53114 | 133332.653 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2573027 | 7.00156 | 56471.409 | 98.86 |
| ^3B1 | 2 | 0.4899669 | 13.33268 | 107535.313 | 97.24 |
| ^3B1 | 3 | 0.5830738 | 15.86625 | 127969.905 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3435572 | 9.34867 | 75402.090 | 93.33 |
| ^1B2 | 2 | 0.5368659 | 14.60887 | 117828.455 | 84.62 |
| ^1B2 | 3 | 0.6075083 | 16.53114 | 133332.653 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2573027 | 7.00156 | 56471.409 | 98.86 |
| ^3B2 | 2 | 0.4899669 | 13.33268 | 107535.313 | 97.24 |
| ^3B2 | 3 | 0.5830738 | 15.86625 | 127969.905 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4272128 | 11.62505 | 93762.376 | 94.40 |
| ^1A2 | 2 | 0.4319111 | 11.75290 | 94793.520 | 91.53 |
| ^1A2 | 3 | 0.6960436 | 18.94031 | 152763.920 | 4.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3997456 | 10.87763 | 87734.015 | 98.64 |
| ^3A2 | 2 | 0.4199387 | 11.42711 | 92165.899 | 97.72 |
| ^3A2 | 3 | 0.6595207 | 17.94647 | 144748.070 | 4.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7115859167
2 ^1A1 -112.6436511707
3 ^1A1 -112.5817965213
1 ^3A1 -112.7767409319
2 ^3A1 -112.7437531213
3 ^3A1 -112.6698587079
1 ^1B1 -112.7999396445
2 ^1B1 -112.6066308976
3 ^1B1 -112.5359885721
1 ^3B1 -112.8861941736
2 ^3B1 -112.6535299064
3 ^3B1 -112.5604230534
1 ^1B2 -112.7999396445
2 ^1B2 -112.6066308976
3 ^1B2 -112.5359885721
1 ^3B2 -112.8861941736
2 ^3B2 -112.6535299064
3 ^3B2 -112.5604230534
1 ^1A2 -112.7162840229
2 ^1A2 -112.7115857840
3 ^1A2 -112.4474532047
1 ^3A2 -112.7437512574
2 ^3A2 -112.7235581087
3 ^3A2 -112.4839761047
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11748.766 1222.019
Date and time (Linux) : Wed Oct 9 15:34:40 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 15 minutes 50 seconds
Total wall time used in DALTON: 20 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 15:34:40 2019
Host name : nazare078.cluster
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