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BSE-PES/Data/diatomics/CO/TZ-FC/co_co-28.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 15:23:52 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.20021797 Isotope 1
6 : 0.00000000 0.00000000 -1.59978203 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 -1.5997820318
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.052282 0.000000 1.000000 0.000000
IC 15.052282 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33574.91 MHz ( 1.119938 cm-1)
@ Nuclear repulsion energy : 17.142857142857 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 0.00305155 0.00775628 0.02587215
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682295 -11.340570 -1.431530 -0.805597 -0.509604
-0.235305
Huckel EWMO eigenvalues for symmetry : 2
-0.663801 -0.359299
Huckel EWMO eigenvalues for symmetry : 3
-0.663801 -0.359299
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:23:53 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.390004083 1.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.999592
@ MULPOP C 0.81; O -0.81;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.502641213 1.41D+00 -1.13D-01 5 1 1 0
Virial theorem: -V/T = 2.019224
@ MULPOP C -0.08; O 0.08;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.595160076 2.08D-01 -9.25D-02 5 1 1 0
Virial theorem: -V/T = 2.007256
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.598180352 8.14D-02 -3.02D-03 5 1 1 0
Virial theorem: -V/T = 2.008742
@ MULPOP C 0.36; O -0.36;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.599138263 3.54D-02 -9.58D-04 5 1 1 0
Virial theorem: -V/T = 2.008752
@ MULPOP C 0.35; O -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.599525617 1.94D-02 -3.87D-04 5 1 1 0
Virial theorem: -V/T = 2.008671
@ MULPOP C 0.36; O -0.36;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.599616784 2.05D-03 -9.12D-05 5 1 1 0
Virial theorem: -V/T = 2.008689
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 8 -112.599617849 3.67D-04 -1.06D-06 5 1 1 0
Virial theorem: -V/T = 2.008682
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 9 -112.599617872 3.54D-05 -2.33D-08 5 1 1 0
Virial theorem: -V/T = 2.008681
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 10 -112.599617872 3.65D-06 -1.12D-10 5 1 1 0
Virial theorem: -V/T = 2.008680
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 11 -112.599617872 6.28D-07 -9.09D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.599617872279 6.28D-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 -20.65359628 -11.49086969 -1.32047899 -0.79443969 -0.54928555
0.24050291 0.27650347 0.47214194 0.67384052 0.80315065
0.99370590 1.16399109 1.28578736 1.75304669 2.14415846
2.51986246 2.70394024 2.94385891 3.18371488 3.25863667
3.51527862 4.21043866 5.09997340 5.63918600 5.81074522
2 B1 -0.51978100 0.02812027 0.41083918 0.79882957 0.93982811
1.77690631 2.08018145 2.87112641 3.06746125 3.35315936
3.65517701 3.84245087 5.55555030 5.97984208 7.03112761
7.29340473
3 B2 -0.51978100 0.02812027 0.41083918 0.79882957 0.93982811
1.77690631 2.08018145 2.87112641 3.06746125 3.35315936
3.65517701 3.84245087 5.55555030 5.97984208 7.03112761
7.29340473
4 A2 0.80315065 1.75304669 2.94385891 3.18371488 5.63918600
6.72485783
E(LUMO) : 0.02812027 au (symmetry 2)
- E(HOMO) : -0.51978100 au (symmetry 2)
------------------------------------------
gap : 0.54790127 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.405 0.082
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.599617872279
@ Nuclear repulsion: 17.142857142857
@ Electronic energy: -129.742475015136
@ Final gradient norm: 0.000000628110
Date and time (Linux) : Wed Oct 9 15:23:53 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0006 0.9970 -0.0093 -0.0018 0.0067 0.0071 -0.0039
2 C :s 0.0022 -0.0132 0.2890 0.8581 0.3924 0.2708 0.4004
3 C :s -0.0007 0.0036 -0.0007 0.0256 -0.0029 -0.0478 0.9128
4 C :s 0.0007 -0.0007 -0.0588 -0.1316 0.1502 1.3329 -4.2216
5 C :pz -0.0007 0.0070 0.1891 -0.0137 -0.7013 0.4049 -0.0710
6 C :pz 0.0021 -0.0074 -0.0262 0.0055 0.0345 -0.1546 -0.2839
7 C :pz 0.0012 -0.0025 -0.0488 -0.0277 0.1194 1.5493 0.0875
8 C :dxx -0.0001 0.0009 -0.0031 0.0018 0.0037 0.0049 0.1106
9 C :dyy -0.0001 0.0009 -0.0031 0.0018 0.0037 0.0049 0.1106
10 C :dzz 0.0000 0.0012 0.0091 0.0062 -0.0124 -0.0304 0.1074
11 C :dxx -0.0003 0.0020 -0.0063 0.0084 -0.0010 -0.0574 0.6866
12 C :dyy -0.0003 0.0020 -0.0063 0.0084 -0.0010 -0.0574 0.6866
13 C :dzz 0.0006 0.0012 0.0102 0.0156 -0.0187 0.0592 0.6814
14 C :fxxz -0.0002 0.0003 0.0000 -0.0008 -0.0011 0.0182 0.0165
15 C :fyyz -0.0002 0.0003 0.0000 -0.0008 -0.0011 0.0182 0.0165
16 C :fzzz 0.0001 0.0001 0.0032 0.0010 -0.0016 0.0248 0.0156
17 O :s 0.9957 0.0001 -0.0074 -0.0014 0.0013 0.0330 -0.0156
18 O :s -0.0158 0.0008 0.8672 -0.3914 0.1075 -0.2099 0.0180
19 O :s 0.0053 -0.0003 0.0019 -0.0035 -0.0005 0.1239 -0.0342
20 O :s -0.0021 0.0023 -0.0380 -0.0810 0.0706 -2.0100 0.5157
21 O :pz -0.0042 0.0002 -0.0927 -0.4172 0.6085 0.3918 0.0743
22 O :pz 0.0043 -0.0023 -0.0081 0.0155 -0.0201 -0.0819 0.0725
23 O :pz 0.0023 -0.0011 0.0180 0.0296 0.0124 0.7760 -0.0758
26 O :dzz 0.0013 -0.0000 0.0030 0.0030 -0.0039 0.0140 -0.0013
27 O :dxx 0.0025 -0.0002 -0.0004 -0.0024 0.0014 0.1203 -0.0385
28 O :dyy 0.0025 -0.0002 -0.0004 -0.0024 0.0014 0.1203 -0.0385
29 O :dzz 0.0019 0.0003 0.0085 0.0101 -0.0170 0.0687 -0.0062
Orbital 8 9 10 11 12 13 14
1 C :s -0.0421 0.1080 0.0000 -0.0247 -0.4436 0.3999 -0.0000
2 C :s -0.4406 0.3902 0.0000 -0.2174 -2.4110 2.0335 -0.0000
3 C :s -0.1428 0.1681 -0.0000 0.1982 1.1093 -0.8281 0.0000
4 C :s 1.2647 -0.5283 -0.0000 2.3533 -3.1653 0.2698 0.0000
5 C :pz -0.7149 -0.2126 -0.0000 -0.2161 -0.3813 -1.1535 0.0000
6 C :pz -0.8342 0.8496 0.0000 1.0883 0.3568 0.8780 -0.0000
7 C :pz 1.7109 0.0253 0.0000 1.6588 -0.9287 -0.8420 -0.0000
8 C :dxx -0.0133 0.0110 0.0138 0.0211 0.1451 -0.1203 0.0057
9 C :dyy -0.0133 0.0110 -0.0138 0.0211 0.1451 -0.1203 -0.0057
10 C :dzz -0.0203 0.0184 -0.0000 0.0134 0.1634 -0.0913 0.0000
11 C :dxx -0.1770 0.0397 -0.5001 0.0911 1.2385 -0.4647 0.1105
12 C :dyy -0.1770 0.0397 0.5001 0.0911 1.2385 -0.4647 -0.1105
13 C :dzz 0.1321 0.5270 0.0000 0.3327 0.3891 -1.6235 -0.0000
14 C :fxxz 0.0475 -0.0499 -0.0041 -0.0448 -0.0288 -0.0756 -0.0643
15 C :fyyz 0.0475 -0.0499 0.0041 -0.0448 -0.0288 -0.0756 0.0643
16 C :fzzz 0.0762 -0.0139 -0.0000 -0.0393 -0.0368 -0.1158 0.0000
17 O :s 0.0326 0.0610 -0.0000 0.1852 -0.0562 -0.0271 0.0000
18 O :s 0.2618 -0.0432 -0.0000 0.9729 -0.2280 -0.0316 -0.0000
19 O :s 0.1331 -0.4497 0.0000 1.0169 -0.2848 -0.0901 -0.0000
20 O :s -1.6055 1.0797 0.0000 -7.6361 2.7961 2.4970 -0.0000
21 O :pz -0.5670 -0.3049 -0.0000 -0.0415 -0.1717 -0.0618 0.0000
22 O :pz 0.1098 -0.5630 0.0000 -0.7733 -0.3667 -1.0544 -0.0000
23 O :pz 0.2482 1.5732 -0.0000 2.4615 -0.1546 -0.5555 -0.0000
24 O :dxx 0.0129 -0.0573 -0.0008 0.0774 -0.0211 -0.0026 0.0074
25 O :dyy 0.0129 -0.0573 0.0008 0.0774 -0.0211 -0.0026 -0.0074
26 O :dzz 0.0095 -0.0358 0.0000 0.0980 -0.0287 -0.0215 -0.0000
27 O :dxx 0.1314 -0.2972 -0.0368 0.8132 -0.2113 -0.1043 -0.4943
28 O :dyy 0.1314 -0.2972 0.0368 0.8132 -0.2113 -0.1043 0.4943
29 O :dzz 0.0266 -0.4095 -0.0000 0.8135 -0.2244 0.0582 0.0000
30 O :fxxz -0.0122 0.0391 0.0011 0.0473 0.0230 0.0664 0.0043
31 O :fyyz -0.0122 0.0391 -0.0011 0.0473 0.0230 0.0664 -0.0043
32 O :fzzz -0.0017 0.0447 0.0000 0.0472 0.0177 0.0539 0.0000
Orbital 15
1 C :s -0.1580
2 C :s -0.8563
3 C :s 0.1097
4 C :s 0.0189
5 C :pz -3.3517
6 C :pz 4.7035
7 C :pz 0.6055
8 C :dxx -0.0198
9 C :dyy -0.0198
10 C :dzz 0.0738
11 C :dxx 0.1143
12 C :dyy 0.1143
13 C :dzz 0.2031
14 C :fxxz -0.2348
15 C :fyyz -0.2348
16 C :fzzz -0.4099
17 O :s -0.0763
18 O :s -0.4048
19 O :s -0.0866
20 O :s 0.5517
21 O :pz -0.0211
22 O :pz 0.3989
23 O :pz -0.1875
27 O :dxx -0.2604
28 O :dyy -0.2604
29 O :dzz 0.4332
30 O :fxxz -0.0287
31 O :fyyz -0.0287
32 O :fzzz -0.0346
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3510 -0.8138 0.2368 -0.1810 -0.0604 -4.1652 1.9590
2 C :px 0.0141 0.1254 1.6351 0.2090 -0.0855 6.2110 -3.3295
3 C :px 0.0007 -0.3119 -1.4833 0.4808 0.4604 0.3856 -0.4012
4 C :dxz -0.0145 0.0050 0.0082 -0.0027 -0.0184 0.0214 0.1036
5 C :dxz -0.0416 0.0167 0.0239 -0.0785 1.1398 -0.2549 -0.6291
6 C :fxxx -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
7 C :fxyy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
8 C :fxzz -0.0075 -0.0063 -0.1116 -0.0002 0.0146 -0.4204 0.3610
9 O :px -0.8225 0.4815 0.0159 0.2734 -0.1245 -0.1804 -0.0391
10 O :px 0.0119 -0.0808 0.0107 1.4497 0.2567 0.0339 -0.0716
11 O :px -0.0421 0.1753 0.1051 -1.5584 -0.7827 0.3374 0.4679
12 O :dxz 0.0050 0.0034 -0.0007 -0.0054 -0.0217 0.0027 -0.0013
13 O :dxz 0.0240 0.0087 -0.0265 -0.0072 -0.0490 -0.3685 -0.9857
14 O :fxxx -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
15 O :fxyy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
16 O :fxzz -0.0039 0.0054 0.0005 -0.1009 -0.0236 -0.0066 0.0086
Orbital 8 9 10 11
1 C :px -0.0000 -0.1930 -0.0954 -0.0495
2 C :px 0.0000 0.3091 0.2606 2.7584
3 C :px 0.0000 0.1773 0.2930 -0.3219
4 C :dxz -0.0000 0.7055 -0.9630 0.0615
5 C :dxz 0.0000 -0.1953 0.8074 -0.3370
6 C :fxxx -0.2040 -0.0942 -0.0998 -0.3681
7 C :fxyy 0.6121 -0.0942 -0.0998 -0.3681
8 C :fxzz -0.0000 0.3004 0.2894 -0.8886
9 O :px -0.0000 -2.1341 -1.7907 -2.4342
10 O :px -0.0000 3.3176 2.7225 4.0593
11 O :px -0.0000 0.1103 -0.2365 0.4015
12 O :dxz 0.0000 0.0008 -0.0089 0.0181
13 O :dxz -0.0000 0.4163 0.3466 -0.4228
14 O :fxxx -0.0035 -0.2519 -0.1818 -0.2660
15 O :fxyy 0.0106 -0.2519 -0.1818 -0.2660
16 O :fxzz 0.0000 -0.1774 -0.2229 -0.3656
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3510 -0.8138 0.2368 -0.1810 -0.0604 -4.1652 1.9590
2 C :py 0.0141 0.1254 1.6351 0.2090 -0.0855 6.2110 -3.3295
3 C :py 0.0007 -0.3119 -1.4833 0.4808 0.4604 0.3856 -0.4012
4 C :dyz -0.0145 0.0050 0.0082 -0.0027 -0.0184 0.0214 0.1036
5 C :dyz -0.0416 0.0167 0.0239 -0.0785 1.1398 -0.2549 -0.6291
6 C :fxxy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
7 C :fyyy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
8 C :fyzz -0.0075 -0.0063 -0.1116 -0.0002 0.0146 -0.4204 0.3610
9 O :py -0.8225 0.4815 0.0159 0.2734 -0.1245 -0.1804 -0.0391
10 O :py 0.0119 -0.0808 0.0107 1.4497 0.2567 0.0339 -0.0716
11 O :py -0.0421 0.1753 0.1051 -1.5584 -0.7827 0.3374 0.4679
12 O :dyz 0.0050 0.0034 -0.0007 -0.0054 -0.0217 0.0027 -0.0013
13 O :dyz 0.0240 0.0087 -0.0265 -0.0072 -0.0490 -0.3685 -0.9857
14 O :fxxy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
15 O :fyyy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
16 O :fyzz -0.0039 0.0054 0.0005 -0.1009 -0.0236 -0.0066 0.0086
Orbital 8 9 10 11
1 C :py 0.0000 -0.1930 -0.0954 -0.0495
2 C :py -0.0000 0.3091 0.2606 2.7584
3 C :py -0.0000 0.1773 0.2930 -0.3219
4 C :dyz 0.0000 0.7055 -0.9630 0.0615
5 C :dyz -0.0000 -0.1953 0.8074 -0.3370
6 C :fxxy 0.6121 -0.0942 -0.0998 -0.3681
7 C :fyyy -0.2040 -0.0942 -0.0998 -0.3681
8 C :fyzz -0.0000 0.3004 0.2894 -0.8886
9 O :py -0.0000 -2.1341 -1.7907 -2.4342
10 O :py -0.0000 3.3176 2.7225 4.0593
11 O :py 0.0000 0.1103 -0.2365 0.4015
12 O :dyz 0.0000 0.0008 -0.0089 0.0181
13 O :dyz -0.0000 0.4163 0.3466 -0.4228
14 O :fxxy 0.0106 -0.2519 -0.1818 -0.2660
15 O :fyyy -0.0035 -0.2519 -0.1818 -0.2660
16 O :fyzz -0.0000 -0.1774 -0.2229 -0.3656
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0276 -0.0114 0.1754 1.1688 -0.0116 0.0255
2 C :dxy 1.0001 -0.2209 -0.0539 -0.6147 0.0743 -0.0797
3 C :fxyz 0.0083 0.1285 0.9780 -0.1524 0.1871 -0.0863
4 O :dxy 0.0016 -0.0148 -0.0123 0.0061 -0.0772 -1.1657
5 O :dxy 0.0736 0.9885 -0.2563 0.1029 0.0001 0.6096
6 O :fxyz -0.0021 -0.0085 -0.0760 0.0063 1.0030 -0.0767
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:23:53 2019
Host name : nazare077.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 -20.6536
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4909
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 : -113.0188031457784774
Iter. 1: Coupled cluster CC2 energy : -113.0136198663418980
Iter. 2: Coupled cluster CC2 energy : -113.0402744585625925
Iter. 3: Coupled cluster CC2 energy : -113.0649827005981081
Iter. 4: Coupled cluster CC2 energy : -113.0641317498453446
Iter. 5: Coupled cluster CC2 energy : -113.0633745793300022
Iter. 6: Coupled cluster CC2 energy : -113.0638688469289121
Iter. 7: Coupled cluster CC2 energy : -113.0638012388915001
Iter. 8: Coupled cluster CC2 energy : -113.0637787777656627
Iter. 9: Coupled cluster CC2 energy : -113.0637806380811412
Iter. 10: Coupled cluster CC2 energy : -113.0637799265592349
Iter. 11: Coupled cluster CC2 energy : -113.0637810483423777
Iter. 12: Coupled cluster CC2 energy : -113.0637808537407807
Iter. 13: Coupled cluster CC2 energy : -113.0637809200764394
Iter. 14: Coupled cluster CC2 energy : -113.0637809488573424
Iter. 15: Coupled cluster CC2 energy : -113.0637809609444986
Iter. 16: Coupled cluster CC2 energy : -113.0637809739518787
Iter. 17: Coupled cluster CC2 energy : -113.0637809754669121
CC2 energy converged to within 0.10D-07 is -113.063780975467
Final 2-norm of the CC vector function: 1.26439293D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5996178723
Total MP2 energy: -113.0188031458
Total CC2 energy: -113.0637809755
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2220963209 6.0435483191
2 0.2720651929 7.4032704949
3 0.4901708254 13.3382266597
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.841684654587254
@@ 1 2 -112.791715782538418
@@ 1 3 -112.573610150021182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9697 %
Double Excitation Contribution : 7.0303 %
||T1||/||T2|| : 3.6365
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 | | -0.670361 |
| 3 3 | 1 1 | 97 | | 0.670361 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.123750 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.058289 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123750 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.058289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9462 %
Double Excitation Contribution : 12.0538 %
||T1||/||T2|| : 2.7011
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 | | 0.223775 |
| 1 1 | 3 3 | 57 | | -0.192288 |
| 2 2 | 1 1 | 82 | | 0.612904 |
| 3 3 | 1 1 | 97 | | 0.612904 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.127095 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.211699 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.127095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.187559
Printed all double excitations greater than 0.069437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6211 %
Double Excitation Contribution : 7.3789 %
||T1||/||T2|| : 3.5429
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 | | 0.897557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.067344 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.108788 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.108788 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.073988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.054328
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1618268248 4.4035319059
2 0.1885467530 5.1306181382
3 0.3963900250 10.7863212665
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.901954150639710
@@ 1 2 -112.875234222436845
@@ 1 3 -112.667390950493967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1086 %
Double Excitation Contribution (+/-): 1.2103 % / 0.6811 %
||T1||/||T2|| : 7.2022
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 | | 0.685240 |
| 3 3 | 1 1 | 97 | | 0.685240 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.085464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7589 %
Double Excitation Contribution (+/-): 0.4029 % / 1.8381 %
||T1||/||T2|| : 6.6047
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 | | 0.686312 |
| 3 3 | 1 1 | 97 | | -0.686312 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.099410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3498 %
Double Excitation Contribution (+/-): 0.5401 % / 1.1101 %
||T1||/||T2|| : 7.7200
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 | | 0.887866 |
| 1 1 | 3 3 | 57 | | -0.414843 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.036654 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.046068 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.036654 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.046068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025692
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2234648497 6.0807878835
2 0.4342591489 11.8167925478
3 0.4615305769 12.5588858533
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.840316125733153
@@ 2 2 -112.629521826552804
@@ 2 3 -112.602250398545024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3109 %
Double Excitation Contribution : 6.6891 %
||T1||/||T2|| : 3.7349
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 | | 0.947150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.061344 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065498 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.126036 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8977 %
Double Excitation Contribution : 11.1023 %
||T1||/||T2|| : 2.8297
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 | | 0.555826 |
| 2 1 | 1 2 | 16 | | -0.717247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.096958 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.070431 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.174606 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.137403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3864 %
Double Excitation Contribution : 7.6136 %
||T1||/||T2|| : 3.4834
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 | | 0.826679 |
| 1 2 | 3 1 | 48 | | -0.283056 |
| 2 1 | 1 2 | 16 | | 0.374316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119541 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.104030 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.084965 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.076708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192236
Printed all double excitations greater than 0.055186
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
3 5.08177525D-01 3.81322302D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17356828
2 0.41668459
3 0.50817752
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00381322
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1737387683 4.7276723774
2 0.3505506660 9.5389688572
3 0.4214655586 11.4686612453
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.890042207127863
@@ 2 2 -112.713230309480466
@@ 2 3 -112.642315416906442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5234 %
Double Excitation Contribution (+/-): 0.4322 % / 1.0444 %
||T1||/||T2|| : 8.1685
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 | | 0.958841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036851 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037359 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9189 %
Double Excitation Contribution (+/-): 0.8048 % / 2.2762 %
||T1||/||T2|| : 5.6086
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 | | -0.932571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.037117 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.063012 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.060703 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.078718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1229 %
Double Excitation Contribution (+/-): 0.4792 % / 1.3979 %
||T1||/||T2|| : 7.2301
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 | | 0.902786 |
| 1 2 | 3 1 | 48 | | -0.372033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.060317 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.046662 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.053281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2234648497 6.0807878835
2 0.4342591489 11.8167925478
3 0.4615305769 12.5588858533
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.840316125733153
@@ 3 2 -112.629521826552818
@@ 3 3 -112.602250398545038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3109 %
Double Excitation Contribution : 6.6891 %
||T1||/||T2|| : 3.7349
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 | | 0.947150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.061344 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065498 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106101 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.126036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8977 %
Double Excitation Contribution : 11.1023 %
||T1||/||T2|| : 2.8297
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 | | 0.555826 |
| 3 1 | 1 2 | 16 | | -0.717247 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.070431 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.137403 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.174606 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.096958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3864 %
Double Excitation Contribution : 7.6136 %
||T1||/||T2|| : 3.4834
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 | | 0.826679 |
| 1 3 | 3 1 | 54 | | -0.283056 |
| 3 1 | 1 2 | 16 | | 0.374316 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.104030 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.076708 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.084965 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192236
Printed all double excitations greater than 0.055186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
3 5.08177525D-01 3.81322302D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17356828
2 0.41668459
3 0.50817752
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00381322
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1737387681 4.7276723714
2 0.3505506572 9.5389686170
3 0.4214655574 11.4686612141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.890042207350461
@@ 3 2 -112.713230318307367
@@ 3 3 -112.642315418053030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5234 %
Double Excitation Contribution (+/-): 0.4322 % / 1.0444 %
||T1||/||T2|| : 8.1685
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 | | 0.958841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048597 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036851 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9189 %
Double Excitation Contribution (+/-): 0.8048 % / 2.2762 %
||T1||/||T2|| : 5.6086
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 | | -0.932571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.037117 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.078718 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.063012 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.060703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1229 %
Double Excitation Contribution (+/-): 0.4792 % / 1.3979 %
||T1||/||T2|| : 7.2301
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 | | 0.902786 |
| 1 3 | 3 1 | 54 | | -0.372033 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.053281 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.060317 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.046662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027401
*******************************************************************************
--------------------------
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 0.2109396027 5.7399585735
2 0.2220979138 6.0435916650
3 0.6113388926 16.6353774881
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.852841372790920
@@ 4 2 -112.841683061654919
@@ 4 3 -112.452442082901641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5460 %
Double Excitation Contribution : 8.4540 %
||T1||/||T2|| : 3.2907
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 | | 0.665033 |
| 3 2 | 1 1 | 19 | | -0.665007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.110069 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.110072 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110071 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.110069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.191359
Printed all double excitations greater than 0.058151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0092 %
Double Excitation Contribution : 9.9908 %
||T1||/||T2|| : 3.0015
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 | | 0.659603 |
| 3 2 | 1 1 | 19 | | 0.659599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125906 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.117606 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.125904 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.117608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9814 %
Double Excitation Contribution : 12.0186 %
||T1||/||T2|| : 2.7056
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 | | 0.646643 |
| 3 2 | 2 1 | 20 | | 0.646649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.136623 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.141747 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.141748 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.136622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.187597
Printed all double excitations greater than 0.069336
*******************************************************************************
--------------------------
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 0.1885449582 5.1305692997
2 0.2089902851 5.6869149446
3 0.6126172508 16.6701633858
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.875236017219606
@@ 4 2 -112.854790690344842
@@ 4 3 -112.451163724643365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7589 %
Double Excitation Contribution (+/-): 0.4030 % / 1.8381 %
||T1||/||T2|| : 6.6046
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 | | 0.686291 |
| 3 2 | 1 1 | 19 | | 0.686334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051848 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047556 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051847 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2456 %
Double Excitation Contribution (+/-): 0.4418 % / 2.3125 %
||T1||/||T2|| : 5.9419
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 | | -0.685483 |
| 3 2 | 1 1 | 19 | | 0.685509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.060849 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.052245 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.060845 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.052244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.033193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0034 %
Double Excitation Contribution (+/-): 1.0359 % / 2.9607 %
||T1||/||T2|| : 4.9012
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 | | 0.677164 |
| 3 2 | 2 1 | 20 | | 0.677213 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.051232 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.068561 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.051234 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.071235 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.071233 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.068563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039983
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 : -113.0637809754669121
Iter. 1: Coupled cluster CCSD energy : -112.9570052992704063
Iter. 2: Coupled cluster CCSD energy : -112.9928075225595592
Iter. 3: Coupled cluster CCSD energy : -113.0038900923748884
Iter. 4: Coupled cluster CCSD energy : -113.0036357411799486
Iter. 5: Coupled cluster CCSD energy : -113.0030893960085194
Iter. 6: Coupled cluster CCSD energy : -113.0026914603842414
Iter. 7: Coupled cluster CCSD energy : -113.0024916553960139
Iter. 8: Coupled cluster CCSD energy : -113.0024828825196437
Iter. 9: Coupled cluster CCSD energy : -113.0024730154425470
Iter. 10: Coupled cluster CCSD energy : -113.0024767836066246
Iter. 11: Coupled cluster CCSD energy : -113.0024737712378879
Iter. 12: Coupled cluster CCSD energy : -113.0024737617518582
CCSD energy converged to within 0.10D-07 is -113.002473761752
Final 2-norm of the CC vector function: 6.14597022D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0637809755
Total CCSD energy: -113.0024737618
+--------------------------------------------+
! 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 0.1766986990 4.8082161872
2 0.2981243417 8.1123760044
3 0.5107779613 13.8989753517
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.825775062778249
@@ 1 2 -112.704349420050661
@@ 1 3 -112.491695800423571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9898 %
Double Excitation Contribution : 8.0102 %
||T1||/||T2|| : 3.3888
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 | | -0.667254 |
| 3 3 | 1 1 | 97 | | 0.667254 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.137371 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.137371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191823
Printed all double excitations greater than 0.056605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4413 %
Double Excitation Contribution : 8.5587 %
||T1||/||T2|| : 3.2686
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 | | 0.331899 |
| 1 1 | 3 3 | 57 | | -0.264859 |
| 2 2 | 1 1 | 82 | | 0.590933 |
| 3 3 | 1 1 | 97 | | 0.590933 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.119733 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.121712 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.119733 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.075894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191250
Printed all double excitations greater than 0.058510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6677 %
Double Excitation Contribution : 11.3323 %
||T1||/||T2|| : 2.7972
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 | | 0.808757 |
| 1 1 | 2 3 | 56 | | 0.245152 |
| 2 2 | 1 1 | 82 | | -0.210783 |
| 3 3 | 1 1 | 97 | | -0.210783 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.088783 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.088783 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.075349 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.075349 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.068041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9137
Printed all single excitations greater than 0.188327
Printed all double excitations greater than 0.067327
--------------------------
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 0.1235148568 3.3610102245
2 0.1512977042 4.1170199590
3 0.3823018492 10.4029625036
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.878958904935971
@@ 1 2 -112.851176057555094
@@ 1 3 -112.620171912520320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4636 %
Double Excitation Contribution (+/-): 0.7838 % / 0.7526 %
||T1||/||T2|| : 8.0054
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 | | 0.686433 |
| 3 3 | 1 1 | 97 | | 0.686433 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.2427 % / 1.7258 %
||T1||/||T2|| : 7.0568
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 | | 0.687737 |
| 3 3 | 1 1 | 97 | | -0.687737 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.091430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4029 %
Double Excitation Contribution (+/-): 0.2816 % / 1.3155 %
||T1||/||T2|| : 7.8495
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 | | 0.864742 |
| 1 1 | 3 3 | 57 | | -0.465082 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.039152 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.039152 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.026089 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.026089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025275
*******************************************************************************
--------------------------
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 0.2054934072 5.5917600552
2 0.4009483354 10.9103592022
3 0.4293314133 11.6827020406
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.796980354578693
@@ 2 2 -112.601525426379695
@@ 2 3 -112.573142348457139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9103 %
Double Excitation Contribution : 6.0897 %
||T1||/||T2|| : 3.9270
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 | | 0.948080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.063819 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065120 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099272 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069835 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.073398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193815
Printed all double excitations greater than 0.049355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3596 %
Double Excitation Contribution : 22.6404 %
||T1||/||T2|| : 1.8485
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 | | 0.614367 |
| 1 2 | 3 1 | 48 | | -0.263570 |
| 2 1 | 1 2 | 16 | | -0.554593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.146263 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.109918 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.295446 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.121616 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.160905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.175909
Printed all double excitations greater than 0.095164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3522 %
Double Excitation Contribution : 20.6478 %
||T1||/||T2|| : 1.9604
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 | | 0.676412 |
| 1 2 | 3 1 | 48 | | -0.303197 |
| 2 1 | 1 2 | 16 | | 0.472854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.108596 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.249891 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.129375 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.187421 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.097499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.178160
Printed all double excitations greater than 0.090880
*******************************************************************************
--------------------------
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 0.1522024070 4.1416381732
2 0.3352302189 9.1220782852
3 0.3795610450 10.3283814266
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.850271354801123
@@ 2 2 -112.667243542855886
@@ 2 3 -112.622912716752907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6226 %
Double Excitation Contribution (+/-): 0.2337 % / 1.1436 %
||T1||/||T2|| : 8.4618
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 | | 0.960319 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.025621 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040914 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.036660 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.024138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8629 %
Double Excitation Contribution (+/-): 0.4021 % / 3.7350 %
||T1||/||T2|| : 4.8137
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 | | -0.227669 |
| 2 1 | 1 2 | 16 | | -0.905764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043101 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.044104 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.047286 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.099035 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.089812 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.061406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3086 %
Double Excitation Contribution (+/-): 0.2820 % / 2.4094 %
||T1||/||T2|| : 6.0129
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 | | 0.860818 |
| 1 2 | 3 1 | 48 | | -0.420922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045818 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067344 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.044249 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.043585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032811
*******************************************************************************
--------------------------
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 0.2054934072 5.5917600552
2 0.4009483354 10.9103592022
3 0.4293314133 11.6827020406
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.796980354578693
@@ 3 2 -112.601525426379681
@@ 3 3 -112.573142348457139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9103 %
Double Excitation Contribution : 6.0897 %
||T1||/||T2|| : 3.9270
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 | | 0.948080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.063819 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065120 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069835 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099272 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.073398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193815
Printed all double excitations greater than 0.049355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3596 %
Double Excitation Contribution : 22.6404 %
||T1||/||T2|| : 1.8485
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 | | 0.614367 |
| 1 3 | 3 1 | 54 | | -0.263570 |
| 3 1 | 1 2 | 16 | | -0.554593 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.146263 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.121616 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.295446 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.109918 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.160905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.175909
Printed all double excitations greater than 0.095164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3522 %
Double Excitation Contribution : 20.6478 %
||T1||/||T2|| : 1.9604
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 | | 0.676412 |
| 1 3 | 3 1 | 54 | | -0.303197 |
| 3 1 | 1 2 | 16 | | 0.472854 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.129375 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.249891 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.108596 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.097499 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.187421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.178160
Printed all double excitations greater than 0.090880
*******************************************************************************
--------------------------
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 0.1522024070 4.1416381734
2 0.3352302189 9.1220782851
3 0.3795610450 10.3283814266
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.850271354794444
@@ 3 2 -112.667243542856625
@@ 3 3 -112.622912716753504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6226 %
Double Excitation Contribution (+/-): 0.2337 % / 1.1436 %
||T1||/||T2|| : 8.4618
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 | | 0.960319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040914 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.036660 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.025621 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.024138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8629 %
Double Excitation Contribution (+/-): 0.4021 % / 3.7350 %
||T1||/||T2|| : 4.8137
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 | | -0.227669 |
| 3 1 | 1 2 | 16 | | -0.905764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043101 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.044104 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.099035 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.061406 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.047286 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.089812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3086 %
Double Excitation Contribution (+/-): 0.2820 % / 2.4094 %
||T1||/||T2|| : 6.0129
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 | | 0.860818 |
| 1 3 | 3 1 | 54 | | -0.420922 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045818 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.044249 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067344 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.043585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032811
*******************************************************************************
--------------------------
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 0.1734441991 4.7196567413
2 0.1766990681 4.8082262311
3 0.5421996505 14.7540030093
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.829029562630467
@@ 4 2 -112.825774693670738
@@ 4 3 -112.460274111213025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4204 %
Double Excitation Contribution : 8.5796 %
||T1||/||T2|| : 3.2643
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 | | 0.665093 |
| 3 2 | 1 1 | 19 | | -0.665093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.113267 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.113267 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.113267 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.113267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4775 %
Double Excitation Contribution : 11.5225 %
||T1||/||T2|| : 2.7710
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 | | 0.654392 |
| 3 2 | 1 1 | 19 | | 0.654392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.141208 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.128237 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141208 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188125
Printed all double excitations greater than 0.067890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5351 %
Double Excitation Contribution : 98.4649 %
||T1||/||T2|| : 0.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.116338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.915051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.024780
Printed all double excitations greater than 0.198459
*******************************************************************************
--------------------------
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 0.1512978428 4.1170237298
2 0.1670325895 4.5451879682
3 0.4975446316 13.5388781333
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.851175918978782
@@ 4 2 -112.835441172260388
@@ 4 3 -112.504929130106532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0314 %
Double Excitation Contribution (+/-): 0.2428 % / 1.7258 %
||T1||/||T2|| : 7.0568
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 | | 0.687736 |
| 3 2 | 1 1 | 19 | | 0.687736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051354 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040070 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051354 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.040070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2724 %
Double Excitation Contribution (+/-): 0.2340 % / 2.4936 %
||T1||/||T2|| : 5.9717
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 | | -0.686160 |
| 3 2 | 1 1 | 19 | | 0.686160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066140 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.047765 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.066140 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4700 %
Double Excitation Contribution (+/-): 7.4342 % / 92.0957 %
||T1||/||T2|| : 0.0687
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 | | -0.047579 |
| 3 2 | 1 1 | 19 | | 0.047579 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.250657 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.874099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9118
Printed all single excitations greater than 0.013712
Printed all double excitations greater than 0.199529
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 : -113.0024737617518582
Iter. 1: Coupled cluster CC3 energy : -113.0520313370373913
Iter. 2: Coupled cluster CC3 energy : -113.0449550442705942
Iter. 3: Coupled cluster CC3 energy : -113.0479007620300251
Iter. 4: Coupled cluster CC3 energy : -113.0493595915023661
Iter. 5: Coupled cluster CC3 energy : -113.0492748265060499
Iter. 6: Coupled cluster CC3 energy : -113.0493617019969861
Iter. 7: Coupled cluster CC3 energy : -113.0493758728214999
Iter. 8: Coupled cluster CC3 energy : -113.0493776024051584
Iter. 9: Coupled cluster CC3 energy : -113.0493777071034458
Iter. 10: Coupled cluster CC3 energy : -113.0493776597078295
Iter. 11: Coupled cluster CC3 energy : -113.0493778787305530
Iter. 12: Coupled cluster CC3 energy : -113.0493780316142107
Iter. 13: Coupled cluster CC3 energy : -113.0493780593681805
Iter. 14: Coupled cluster CC3 energy : -113.0493780765916654
Iter. 15: Coupled cluster CC3 energy : -113.0493780773322499
CC3 energy converged to within 0.10D-07 is -113.049378077332
Final 2-norm of the CC vector function: 3.11951964D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0024737618
Total CC3 energy: -113.0493780773
+--------------------------------------------+
! 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= 0.510778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881749471 5.1205007855
2 0.3015649510 8.2059997458
3 0.4540461020 12.3552229315
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.861203130186951
@@ 1 2 -112.747813126338116
@@ 1 3 -112.595331975295892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1668 %
Double Excitation Contribution : 12.8332 %
||T1||/||T2|| : 2.6062
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 | | -0.649388 |
| 3 3 | 1 1 | 97 | | 0.649388 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.188942 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.085398 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.188942 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.085398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.186726
Printed all double excitations greater than 0.071647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9710 %
Double Excitation Contribution : 26.0290 %
||T1||/||T2|| : 1.6858
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 | | 0.346914 |
| 1 1 | 3 3 | 57 | | -0.261617 |
| 2 2 | 1 1 | 82 | | 0.504186 |
| 3 3 | 1 1 | 97 | | 0.504186 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.215811 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.294555 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.215811 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.113705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.172013
Printed all double excitations greater than 0.102037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4612 %
Double Excitation Contribution : 72.5388 %
||T1||/||T2|| : 0.6153
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 | | 0.487577 |
| 1 1 | 3 3 | 57 | | -0.136005 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.175760 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.175760 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.709830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.104807
Printed all double excitations greater than 0.170339
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= 0.454046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188742 5.135943
2 0.299974 8.162712
3 0.461611 12.561073
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= 0.461611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188669 5.133954
2 0.300144 8.167322
3 0.460740 12.537364
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= 0.460740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188673 5.134044
2 0.300125 8.166807
3 0.460842 12.540151
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= 0.460842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188672 5.134034
2 0.300123 8.166758
3 0.460835 12.539969
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.588542678199488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5034 %
Double Excitation Contribution : 12.4966 %
||T1||/||T2|| : 2.6462
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 | | -0.650694 |
| 3 3 | 1 1 | 97 | | 0.650694 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.185417 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.083735 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.185417 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.083735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.187087
Printed all double excitations greater than 0.070701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4897 %
Double Excitation Contribution : 23.5103 %
||T1||/||T2|| : 1.8037
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 | | 0.343304 |
| 1 1 | 3 3 | 57 | | -0.261200 |
| 2 2 | 1 1 | 82 | | 0.518473 |
| 3 3 | 1 1 | 97 | | 0.518473 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.206202 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.269471 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.206202 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.117436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.174917
Printed all double excitations greater than 0.096975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3553 %
Double Excitation Contribution : 69.6447 %
||T1||/||T2|| : 0.6602
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 | | 0.515125 |
| 1 1 | 3 3 | 57 | | -0.124539 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.213390 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.213390 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.679416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9130
Printed all single excitations greater than 0.110191
Printed all double excitations greater than 0.166907
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= 0.300123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190091 5.172648
2 0.298067 8.110824
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= 0.298067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190110 5.173162
2 0.298056 8.110523
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.751321820667357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3735 %
Double Excitation Contribution : 11.6265 %
||T1||/||T2|| : 2.7570
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 | | -0.654057 |
| 3 3 | 1 1 | 97 | | 0.654057 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.176147 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.079193 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.176147 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.079193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.188014
Printed all double excitations greater than 0.068195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2617 %
Double Excitation Contribution : 18.7383 %
||T1||/||T2|| : 2.0825
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 | | 0.335492 |
| 1 1 | 3 3 | 57 | | -0.259631 |
| 2 2 | 1 1 | 82 | | 0.544961 |
| 3 3 | 1 1 | 97 | | 0.544961 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.184923 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.218672 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.184923 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.121206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.180291
Printed all double excitations greater than 0.086575
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190923 5.195293
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190922 5.195239
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.858456538661017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8074 %
Double Excitation Contribution : 11.1926 %
||T1||/||T2|| : 2.8168
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 | | -0.655731 |
| 3 3 | 1 1 | 97 | | 0.655731 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.171403 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076795 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.171403 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.188475
Printed all double excitations greater than 0.066911
--------------------------
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= 0.382302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1446597181 3.9363911685
2 0.1690133790 4.5990879926
3 0.3759193730 10.2292864902
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.904718359247042
@@ 1 2 -112.880364698331491
@@ 1 3 -112.673458704349642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3492 %
Double Excitation Contribution (+/-): 1.7644 % / 0.8864 %
||T1||/||T2|| : 6.0600
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 | | 0.682580 |
| 3 3 | 1 1 | 97 | | 0.682580 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.109015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5205 %
Double Excitation Contribution (+/-): 0.2707 % / 3.2089 %
||T1||/||T2|| : 5.2668
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 | | 0.682386 |
| 3 3 | 1 1 | 97 | | -0.682386 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.140440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7600 %
Double Excitation Contribution (+/-): 0.3591 % / 1.8809 %
||T1||/||T2|| : 6.6063
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 | | 0.871774 |
| 1 1 | 3 3 | 57 | | -0.438688 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047864 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047864 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035189 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029933
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= 0.375919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144634 3.935694
2 0.169023 4.599343
3 0.375983 10.231020
Converged root to diff. -0.000064 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.673395003210175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3616 %
Double Excitation Contribution (+/-): 1.7526 % / 0.8858 %
||T1||/||T2|| : 6.0747
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 | | 0.682627 |
| 3 3 | 1 1 | 97 | | 0.682627 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.108564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5354 %
Double Excitation Contribution (+/-): 0.2703 % / 3.1943 %
||T1||/||T2|| : 5.2786
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 | | 0.682444 |
| 3 3 | 1 1 | 97 | | -0.682444 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.140018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196505
Printed all double excitations greater than 0.037227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7618 %
Double Excitation Contribution (+/-): 0.3587 % / 1.8795 %
||T1||/||T2|| : 6.6089
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 | | 0.871792 |
| 1 1 | 3 3 | 57 | | -0.438694 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047832 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047832 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035174 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.029921
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= 0.169023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143926 3.916414
2 0.169272 4.606130
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= 0.169272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143928 3.916472
2 0.169274 4.606177
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.880104189609469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6665 %
Double Excitation Contribution (+/-): 1.4536 % / 0.8799 %
||T1||/||T2|| : 6.4695
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 | | 0.683777 |
| 3 3 | 1 1 | 97 | | 0.683777 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.096034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9201 %
Double Excitation Contribution (+/-): 0.2679 % / 2.8120 %
||T1||/||T2|| : 5.6097
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 | | 0.683915 |
| 3 3 | 1 1 | 97 | | -0.683915 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.127870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035100
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143870 3.914897
Converged root to diff. 0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.905508254514586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6934 %
Double Excitation Contribution (+/-): 1.4274 % / 0.8792 %
||T1||/||T2|| : 6.5080
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 | | 0.683878 |
| 3 3 | 1 1 | 97 | | 0.683878 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.094874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030375
*******************************************************************************
--------------------------
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= 0.429331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2088922495 5.6842472596
2 0.3605944296 9.8122735680
3 0.4256281367 11.5819307573
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.840485827832907
@@ 2 2 -112.688783647726922
@@ 2 3 -112.623749940669128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8688 %
Double Excitation Contribution : 9.1312 %
||T1||/||T2|| : 3.1546
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 | | 0.936162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072440 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072496 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.138429 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.104395 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.095486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190650
Printed all double excitations greater than 0.060436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6247 %
Double Excitation Contribution : 63.3753 %
||T1||/||T2|| : 0.7602
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 | | 0.136595 |
| 2 1 | 1 2 | 16 | | -0.569038 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.560874 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.281258 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.355607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.121037
Printed all double excitations greater than 0.159217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5213 %
Double Excitation Contribution : 23.4787 %
||T1||/||T2|| : 1.8053
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 | | 0.794078 |
| 1 2 | 3 1 | 48 | | -0.351886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.169512 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.098184 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.140908 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.255310 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.203661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.174953
Printed all double excitations greater than 0.096910
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= 0.425628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208918 5.684952
2 0.360759 9.816762
3 0.425657 11.582727
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.623720695891308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8846 %
Double Excitation Contribution : 9.1154 %
||T1||/||T2|| : 3.1576
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 | | 0.936241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072421 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072483 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.138295 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.104250 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.095293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190667
Printed all double excitations greater than 0.060384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6845 %
Double Excitation Contribution : 63.3155 %
||T1||/||T2|| : 0.7612
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 | | 0.137154 |
| 2 1 | 1 2 | 16 | | -0.569395 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.560474 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.280802 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.355563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.121135
Printed all double excitations greater than 0.159142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6055 %
Double Excitation Contribution : 23.3945 %
||T1||/||T2|| : 1.8096
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 | | 0.794550 |
| 1 2 | 3 1 | 48 | | -0.352046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.169412 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.098093 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.140645 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.254324 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.203125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.175049
Printed all double excitations greater than 0.096736
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= 0.360759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209373 5.697334
2 0.363466 9.890415
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= 0.363466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209354 5.696810
2 0.363358 9.887485
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= 0.363358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209355 5.696833
2 0.363363 9.887618
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.686014777959102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1266 %
Double Excitation Contribution : 8.8734 %
||T1||/||T2|| : 3.2046
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 | | 0.937439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072169 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072314 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.136010 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101931 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.092553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190920
Printed all double excitations greater than 0.059577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5632 %
Double Excitation Contribution : 62.4368 %
||T1||/||T2|| : 0.7756
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 | | 0.146072 |
| 2 1 | 1 2 | 16 | | -0.574331 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.554580 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.272811 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.355515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.122578
Printed all double excitations greater than 0.158034
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210425 5.725966
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210418 5.725763
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.838960162471281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5916 %
Double Excitation Contribution : 8.4084 %
||T1||/||T2|| : 3.3004
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 | | 0.939694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.071589 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071913 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.131349 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.097328 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191407
Printed all double excitations greater than 0.057995
*******************************************************************************
--------------------------
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= 0.379561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1548888110 4.2147389470
2 0.3163570598 8.6085135009
3 0.3681430045 10.0176807407
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.894489266294045
@@ 2 2 -112.733021017565179
@@ 2 3 -112.681235072794820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8076 %
Double Excitation Contribution (+/-): 0.3803 % / 1.8121 %
||T1||/||T2|| : 6.6792
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 | | 0.952796 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040890 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.060589 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.047433 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041118 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.037154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9196 %
Double Excitation Contribution (+/-): 2.8920 % / 15.1884 %
||T1||/||T2|| : 2.1286
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 | | -0.840313 |
| 2 1 | 1 3 | 31 | | 0.247635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.086849 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.153635 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.217060 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.241559 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.117994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.181019
Printed all double excitations greater than 0.085042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7515 %
Double Excitation Contribution (+/-): 7.8026 % / 44.4459 %
||T1||/||T2|| : 0.9560
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 | | -0.384464 |
| 1 2 | 3 1 | 48 | | 0.199382 |
| 2 1 | 1 2 | 16 | | -0.506801 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.418853 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.238929 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.416515 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.159911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.138205
Printed all double excitations greater than 0.144566
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= 0.368143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154999 4.217729
2 0.316697 8.617760
3 0.368603 10.030207
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= 0.368603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154996 4.217656
2 0.316693 8.617660
3 0.368590 10.029839
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.680788264682917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8155 %
Double Excitation Contribution (+/-): 0.3789 % / 1.8056 %
||T1||/||T2|| : 6.6916
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 | | 0.952882 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040749 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.060438 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.047262 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041002 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.037092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0841 %
Double Excitation Contribution (+/-): 2.8451 % / 15.0708 %
||T1||/||T2|| : 2.1405
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 | | -0.841603 |
| 2 1 | 1 3 | 31 | | 0.246032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.086416 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.152257 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.215720 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.240688 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.117887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.181201
Printed all double excitations greater than 0.084654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0853 %
Double Excitation Contribution (+/-): 7.7751 % / 44.1396 %
||T1||/||T2|| : 0.9624
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 | | -0.391637 |
| 1 2 | 3 1 | 48 | | 0.202927 |
| 2 1 | 1 2 | 16 | | -0.503289 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.416477 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.238495 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.415731 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.160282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.138687
Printed all double excitations greater than 0.144104
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= 0.316693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155479 4.230793
2 0.318126 8.656644
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= 0.318126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155470 4.230549
2 0.318094 8.655782
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.731283928471711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8504 %
Double Excitation Contribution (+/-): 0.3728 % / 1.7767 %
||T1||/||T2|| : 6.7469
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 | | 0.953267 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040122 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.059714 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.046551 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040458 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.036787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7880 %
Double Excitation Contribution (+/-): 2.6370 % / 14.5750 %
||T1||/||T2|| : 2.1932
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 | | -0.847095 |
| 2 1 | 1 3 | 31 | | 0.238843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.084616 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.146001 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.210298 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.236731 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.117216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.181976
Printed all double excitations greater than 0.082975
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156848 4.268062
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156843 4.267903
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.892535528975642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9448 %
Double Excitation Contribution (+/-): 0.3566 % / 1.6986 %
||T1||/||T2|| : 6.9035
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 | | 0.954292 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.038460 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.057824 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.044536 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.038865 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.035882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028672
*******************************************************************************
--------------------------
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= 0.429331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2088922495 5.6842472596
2 0.3605944296 9.8122735680
3 0.4256281367 11.5819307573
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.840485827832921
@@ 3 2 -112.688783647726922
@@ 3 3 -112.623749940669114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8688 %
Double Excitation Contribution : 9.1312 %
||T1||/||T2|| : 3.1546
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 | | 0.936162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072440 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072496 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.104395 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.138429 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.095486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190650
Printed all double excitations greater than 0.060436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6247 %
Double Excitation Contribution : 63.3753 %
||T1||/||T2|| : 0.7602
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 | | 0.136595 |
| 3 1 | 1 2 | 16 | | -0.569038 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.281258 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.560874 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.355607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.121037
Printed all double excitations greater than 0.159217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5213 %
Double Excitation Contribution : 23.4787 %
||T1||/||T2|| : 1.8053
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 | | 0.794078 |
| 1 3 | 3 1 | 54 | | -0.351886 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.098184 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.169512 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.203661 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.255310 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.140908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.174953
Printed all double excitations greater than 0.096910
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= 0.425628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208918 5.684952
2 0.360759 9.816762
3 0.425657 11.582727
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.623720695891294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8846 %
Double Excitation Contribution : 9.1154 %
||T1||/||T2|| : 3.1576
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 | | 0.936241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072421 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072483 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.104250 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.138295 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.095293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190667
Printed all double excitations greater than 0.060384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6845 %
Double Excitation Contribution : 63.3155 %
||T1||/||T2|| : 0.7612
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 | | 0.137154 |
| 3 1 | 1 2 | 16 | | -0.569395 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.280802 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.560474 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.355563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.121135
Printed all double excitations greater than 0.159142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6055 %
Double Excitation Contribution : 23.3945 %
||T1||/||T2|| : 1.8096
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 | | 0.794550 |
| 1 3 | 3 1 | 54 | | -0.352046 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.098093 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.169412 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.203125 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.254324 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.140645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.175049
Printed all double excitations greater than 0.096736
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= 0.360759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209373 5.697334
2 0.363466 9.890415
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= 0.363466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209354 5.696810
2 0.363358 9.887485
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= 0.363358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209355 5.696833
2 0.363363 9.887618
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.686014777959116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1266 %
Double Excitation Contribution : 8.8734 %
||T1||/||T2|| : 3.2046
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 | | 0.937439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072169 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072314 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101931 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.136010 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.092553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190920
Printed all double excitations greater than 0.059577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5632 %
Double Excitation Contribution : 62.4368 %
||T1||/||T2|| : 0.7756
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 | | 0.146072 |
| 3 1 | 1 2 | 16 | | -0.574331 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.272811 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.554580 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.355515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.122578
Printed all double excitations greater than 0.158034
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210425 5.725966
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210418 5.725763
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.838960162471295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5916 %
Double Excitation Contribution : 8.4084 %
||T1||/||T2|| : 3.3004
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 | | 0.939694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.071589 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071913 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.097328 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.131349 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191407
Printed all double excitations greater than 0.057995
*******************************************************************************
--------------------------
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= 0.379561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1548888110 4.2147389470
2 0.3163570598 8.6085135009
3 0.3681430045 10.0176807407
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.894489266294045
@@ 3 2 -112.733021017565164
@@ 3 3 -112.681235072794792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8076 %
Double Excitation Contribution (+/-): 0.3803 % / 1.8121 %
||T1||/||T2|| : 6.6792
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 | | 0.952796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.060589 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.047433 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040890 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.037154 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9196 %
Double Excitation Contribution (+/-): 2.8920 % / 15.1884 %
||T1||/||T2|| : 2.1286
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 | | -0.840313 |
| 3 1 | 1 3 | 31 | | 0.247635 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.086849 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.217060 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.117994 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.153635 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.241559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.181019
Printed all double excitations greater than 0.085042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7515 %
Double Excitation Contribution (+/-): 7.8026 % / 44.4459 %
||T1||/||T2|| : 0.9560
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 | | -0.384464 |
| 1 3 | 3 1 | 54 | | 0.199382 |
| 3 1 | 1 2 | 16 | | -0.506801 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.418853 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.159911 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.238929 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.416515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.138205
Printed all double excitations greater than 0.144566
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= 0.368143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154999 4.217729
2 0.316697 8.617760
3 0.368603 10.030207
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= 0.368603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154996 4.217656
2 0.316693 8.617660
3 0.368590 10.029839
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.680788264682917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8155 %
Double Excitation Contribution (+/-): 0.3789 % / 1.8056 %
||T1||/||T2|| : 6.6916
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 | | 0.952882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.060438 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.047262 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040749 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.037092 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0841 %
Double Excitation Contribution (+/-): 2.8451 % / 15.0708 %
||T1||/||T2|| : 2.1405
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 | | -0.841603 |
| 3 1 | 1 3 | 31 | | 0.246032 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.086416 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.215720 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.117887 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.152257 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.240688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.181201
Printed all double excitations greater than 0.084654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0853 %
Double Excitation Contribution (+/-): 7.7751 % / 44.1396 %
||T1||/||T2|| : 0.9624
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 | | -0.391637 |
| 1 3 | 3 1 | 54 | | 0.202927 |
| 3 1 | 1 2 | 16 | | -0.503289 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.416477 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.160282 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.238495 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.415731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.138687
Printed all double excitations greater than 0.144104
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= 0.316693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155479 4.230793
2 0.318126 8.656644
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= 0.318126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155470 4.230549
2 0.318094 8.655782
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.731283928471726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8504 %
Double Excitation Contribution (+/-): 0.3728 % / 1.7767 %
||T1||/||T2|| : 6.7469
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 | | 0.953267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.059714 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.046551 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040122 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.036787 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7880 %
Double Excitation Contribution (+/-): 2.6370 % / 14.5750 %
||T1||/||T2|| : 2.1932
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 | | -0.847095 |
| 3 1 | 1 3 | 31 | | 0.238843 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.084616 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.210298 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.117216 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.146001 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.236731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.181976
Printed all double excitations greater than 0.082975
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156848 4.268062
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156843 4.267903
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.892535528975657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9448 %
Double Excitation Contribution (+/-): 0.3566 % / 1.6986 %
||T1||/||T2|| : 6.9035
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 | | 0.954292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.057824 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.044536 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.038460 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.035882 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.038865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028672
*******************************************************************************
--------------------------
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= 0.542200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1855628640 5.0494223862
2 0.1878346787 5.1112416088
3 0.4484842579 12.2038774540
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.863815213376256
@@ 4 2 -112.861543398680212
@@ 4 3 -112.600893819425835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7048 %
Double Excitation Contribution : 16.2952 %
||T1||/||T2|| : 2.2664
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 | | 0.636150 |
| 3 2 | 1 1 | 19 | | -0.636150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.170438 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.170438 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.170438 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.170438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.182981
Printed all double excitations greater than 0.080735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7862 %
Double Excitation Contribution : 19.2138 %
||T1||/||T2|| : 2.0505
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 | | 0.625131 |
| 3 2 | 1 1 | 19 | | 0.625131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.191262 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.177769 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.191262 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.177769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.179762
Printed all double excitations greater than 0.087667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0219 %
Double Excitation Contribution : 98.9781 %
||T1||/||T2|| : 0.1016
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 | | 0.039574 |
| 3 2 | 1 1 | 19 | | 0.039574 |
| 4 1 | 1 3 | 13 | | 0.078927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.932800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.020218
Printed all double excitations greater than 0.198975
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= 0.448484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186174 5.066058
2 0.188797 5.137422
3 0.453545 12.341575
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= 0.453545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186138 5.065062
2 0.188745 5.136026
3 0.453286 12.334543
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= 0.453286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186141 5.065149
2 0.188749 5.136126
3 0.453299 12.334904
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.596078693084493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7158 %
Double Excitation Contribution : 15.2842 %
||T1||/||T2|| : 2.3543
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 | | 0.640079 |
| 3 2 | 1 1 | 19 | | -0.640079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.163633 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.163633 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.163633 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.163633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.184082
Printed all double excitations greater than 0.078190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7478 %
Double Excitation Contribution : 18.2522 %
||T1||/||T2|| : 2.1163
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 | | 0.628939 |
| 3 2 | 1 1 | 19 | | 0.628939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.185427 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.171838 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.185427 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.171838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.180829
Printed all double excitations greater than 0.085445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0148 %
Double Excitation Contribution : 98.9852 %
||T1||/||T2|| : 0.1013
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 | | 0.037350 |
| 3 2 | 1 1 | 19 | | 0.037350 |
| 4 1 | 1 3 | 13 | | 0.080658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.932922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.020148
Printed all double excitations greater than 0.198983
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= 0.188749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187654 5.106313
2 0.190930 5.195482
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= 0.190930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187636 5.105824
2 0.190912 5.194990
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.858465719552456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6710 %
Double Excitation Contribution : 13.3290 %
||T1||/||T2|| : 2.5500
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 | | 0.647612 |
| 3 2 | 1 1 | 19 | | -0.647612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.149799 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.149799 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.149799 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.149799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.186195
Printed all double excitations greater than 0.073018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6752 %
Double Excitation Contribution : 16.3248 %
||T1||/||T2|| : 2.2640
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 | | 0.636502 |
| 3 2 | 1 1 | 19 | | 0.636502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.173199 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.159565 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.173199 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.159565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.182948
Printed all double excitations greater than 0.080808
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187664 5.106597
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.861714087574512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6826 %
Double Excitation Contribution : 13.3174 %
||T1||/||T2|| : 2.5513
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 | | 0.647653 |
| 3 2 | 1 1 | 19 | | -0.647653 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.149728 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.149728 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.149728 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.149728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.186207
Printed all double excitations greater than 0.072986
*******************************************************************************
--------------------------
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= 0.497545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1689957238 4.5986075706
2 0.1804695515 4.9108263036
3 0.4029099663 10.9637378939
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.880382353515429
@@ 4 2 -112.868908525849179
@@ 4 3 -112.646468111074199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution (+/-): 0.2714 % / 3.5429 %
||T1||/||T2|| : 5.0216
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 | | 0.681104 |
| 3 2 | 1 1 | 19 | | 0.681104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.083412 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.066988 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.083412 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.066988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1345 %
Double Excitation Contribution (+/-): 0.2799 % / 4.5856 %
||T1||/||T2|| : 4.4219
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 | | -0.678421 |
| 3 2 | 1 1 | 19 | | 0.678421 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.096680 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.073410 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.096680 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.073410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9609 %
Double Excitation Contribution (+/-): 7.0137 % / 92.0254 %
||T1||/||T2|| : 0.0985
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 | | -0.068338 |
| 3 2 | 1 1 | 19 | | 0.068338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.244604 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.888834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.019605
Printed all double excitations greater than 0.199037
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= 0.402910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169007 4.598926
2 0.181028 4.926015
3 0.408025 11.102934
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= 0.408025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169001 4.598759
2 0.180996 4.925140
3 0.407763 11.095787
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= 0.407763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168999 4.598685
2 0.180993 4.925079
3 0.407776 11.096156
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.641601844258190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4562 %
Double Excitation Contribution (+/-): 0.2710 % / 3.2729 %
||T1||/||T2|| : 5.2171
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 | | 0.682142 |
| 3 2 | 1 1 | 19 | | 0.682142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.079346 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.063052 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.079346 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.063052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196424
Printed all double excitations greater than 0.037650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4303 %
Double Excitation Contribution (+/-): 0.2774 % / 4.2923 %
||T1||/||T2|| : 4.5698
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 | | -0.679566 |
| 3 2 | 1 1 | 19 | | 0.679566 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.092928 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.069644 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.092928 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.069644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9151 %
Double Excitation Contribution (+/-): 7.0830 % / 92.0019 %
||T1||/||T2|| : 0.0961
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 | | -0.066648 |
| 3 2 | 1 1 | 19 | | 0.066648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.245865 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.888334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.019132
Printed all double excitations greater than 0.199083
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= 0.180993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169254 4.605639
2 0.182201 4.957949
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= 0.182201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169263 4.605868
2 0.182209 4.958150
Converged root to diff. -0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.867169409285864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9026 %
Double Excitation Contribution (+/-): 0.2680 % / 2.8293 %
||T1||/||T2|| : 5.5933
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 | | 0.683849 |
| 3 2 | 1 1 | 19 | | 0.683849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072192 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056247 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.072192 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9355 %
Double Excitation Contribution (+/-): 0.2716 % / 3.7929 %
||T1||/||T2|| : 4.8583
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 | | -0.681515 |
| 3 2 | 1 1 | 19 | | 0.681515 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.086126 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.063032 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.086126 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.063032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040321
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169270 4.606079
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.880107786235513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9189 %
Double Excitation Contribution (+/-): 0.2677 % / 2.8134 %
||T1||/||T2|| : 5.6086
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 | | 0.683909 |
| 3 2 | 1 1 | 19 | | 0.683909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.071937 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.055983 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.071937 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.055983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035106
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5996178723
Total MP2 energy: -113.0188031458
Total CC2 energy: -113.0637809755
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2220963 | 6.04355 | 48744.508 | 92.97 |
| ^1A1 | 2 | 0.2720652 | 7.40327 | 59711.407 | 87.95 |
| ^1A1 | 3 | 0.4901708 | 13.33823 | 107580.060 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1618268 | 4.40353 | 35516.882 | 98.11 |
| ^3A1 | 2 | 0.1885468 | 5.13062 | 41381.229 | 97.76 |
| ^3A1 | 3 | 0.3963900 | 10.78632 | 86997.554 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2234648 | 6.08079 | 49044.865 | 93.31 |
| ^1B1 | 2 | 0.4342591 | 11.81679 | 95308.866 | 88.90 |
| ^1B1 | 3 | 0.4615306 | 12.55889 | 101294.252 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1737388 | 4.72767 | 38131.252 | 98.52 |
| ^3B1 | 2 | 0.3505507 | 9.53897 | 76936.977 | 96.92 |
| ^3B1 | 3 | 0.4214656 | 11.46866 | 92500.997 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2234648 | 6.08079 | 49044.865 | 93.31 |
| ^1B2 | 2 | 0.4342591 | 11.81679 | 95308.866 | 88.90 |
| ^1B2 | 3 | 0.4615306 | 12.55889 | 101294.252 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1737388 | 4.72767 | 38131.252 | 98.52 |
| ^3B2 | 2 | 0.3505507 | 9.53897 | 76936.976 | 96.92 |
| ^3B2 | 3 | 0.4214656 | 11.46866 | 92500.997 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2109396 | 5.73996 | 46295.891 | 91.55 |
| ^1A2 | 2 | 0.2220979 | 6.04359 | 48744.857 | 90.01 |
| ^1A2 | 3 | 0.6113389 | 16.63538 | 134173.377 | 87.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1885450 | 5.13057 | 41380.835 | 97.76 |
| ^3A2 | 2 | 0.2089903 | 5.68691 | 45868.065 | 97.25 |
| ^3A2 | 3 | 0.6126173 | 16.67016 | 134453.944 | 96.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8416846546
2 ^1A1 -112.7917157825
3 ^1A1 -112.5736101500
1 ^3A1 -112.9019541506
2 ^3A1 -112.8752342224
3 ^3A1 -112.6673909505
1 ^1B1 -112.8403161257
2 ^1B1 -112.6295218266
3 ^1B1 -112.6022503985
1 ^3B1 -112.8900422071
2 ^3B1 -112.7132303095
3 ^3B1 -112.6423154169
1 ^1B2 -112.8403161257
2 ^1B2 -112.6295218266
3 ^1B2 -112.6022503985
1 ^3B2 -112.8900422074
2 ^3B2 -112.7132303183
3 ^3B2 -112.6423154181
1 ^1A2 -112.8528413728
2 ^1A2 -112.8416830617
3 ^1A2 -112.4524420829
1 ^3A2 -112.8752360172
2 ^3A2 -112.8547906903
3 ^3A2 -112.4511637246
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0637809755
Total CCSD energy: -113.0024737618
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1766987 | 4.80822 | 38780.881 | 91.99 |
| ^1A1 | 2 | 0.2981243 | 8.11238 | 65430.729 | 91.44 |
| ^1A1 | 3 | 0.5107780 | 13.89898 | 112102.804 | 88.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1235149 | 3.36101 | 27108.377 | 98.46 |
| ^3A1 | 2 | 0.1512977 | 4.11702 | 33206.008 | 98.03 |
| ^3A1 | 3 | 0.3823018 | 10.40296 | 83905.557 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2054934 | 5.59176 | 45100.589 | 93.91 |
| ^1B1 | 2 | 0.4009483 | 10.91036 | 87997.987 | 77.36 |
| ^1B1 | 3 | 0.4293314 | 11.68270 | 94227.353 | 79.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1522024 | 4.14164 | 33404.567 | 98.62 |
| ^3B1 | 2 | 0.3352302 | 9.12208 | 73574.528 | 95.86 |
| ^3B1 | 3 | 0.3795610 | 10.32838 | 83304.020 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2054934 | 5.59176 | 45100.589 | 93.91 |
| ^1B2 | 2 | 0.4009483 | 10.91036 | 87997.987 | 77.36 |
| ^1B2 | 3 | 0.4293314 | 11.68270 | 94227.353 | 79.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1522024 | 4.14164 | 33404.567 | 98.62 |
| ^3B2 | 2 | 0.3352302 | 9.12208 | 73574.528 | 95.86 |
| ^3B2 | 3 | 0.3795610 | 10.32838 | 83304.020 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1734442 | 4.71966 | 38066.601 | 91.42 |
| ^1A2 | 2 | 0.1766991 | 4.80823 | 38780.962 | 88.48 |
| ^1A2 | 3 | 0.5421997 | 14.75400 | 118999.067 | 1.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1512978 | 4.11702 | 33206.038 | 98.03 |
| ^3A2 | 2 | 0.1670326 | 4.54519 | 36659.416 | 97.27 |
| ^3A2 | 3 | 0.4975446 | 13.53888 | 109198.424 | 0.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8257750628
2 ^1A1 -112.7043494201
3 ^1A1 -112.4916958004
1 ^3A1 -112.8789589049
2 ^3A1 -112.8511760576
3 ^3A1 -112.6201719125
1 ^1B1 -112.7969803546
2 ^1B1 -112.6015254264
3 ^1B1 -112.5731423485
1 ^3B1 -112.8502713548
2 ^3B1 -112.6672435429
3 ^3B1 -112.6229127168
1 ^1B2 -112.7969803546
2 ^1B2 -112.6015254264
3 ^1B2 -112.5731423485
1 ^3B2 -112.8502713548
2 ^3B2 -112.6672435429
3 ^3B2 -112.6229127168
1 ^1A2 -112.8290295626
2 ^1A2 -112.8257746937
3 ^1A2 -112.4602741112
1 ^3A2 -112.8511759190
2 ^3A2 -112.8354411723
3 ^3A2 -112.5049291301
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0024737618
Total CC3 energy: -113.0493780773
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1909215 | 5.19524 | 41902.434 | 88.81 |
| ^1A1 | 2 | 0.2980563 | 8.11052 | 65415.786 | 81.26 |
| ^1A1 | 3 | 0.4608354 | 12.53997 | 101141.678 | 30.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1438698 | 3.91490 | 31575.776 | 97.69 |
| ^3A1 | 2 | 0.1692739 | 4.60618 | 37151.324 | 96.92 |
| ^3A1 | 3 | 0.3759831 | 10.23102 | 82518.746 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2104179 | 5.72576 | 46181.394 | 91.59 |
| ^1B1 | 2 | 0.3633633 | 9.88762 | 79749.025 | 37.56 |
| ^1B1 | 3 | 0.4256574 | 11.58273 | 93420.996 | 76.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1568425 | 4.26790 | 34422.960 | 97.94 |
| ^3B1 | 2 | 0.3180941 | 8.65578 | 69813.595 | 82.79 |
| ^3B1 | 3 | 0.3685898 | 10.02984 | 80896.113 | 48.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2104179 | 5.72576 | 46181.394 | 91.59 |
| ^1B2 | 2 | 0.3633633 | 9.88762 | 79749.025 | 37.56 |
| ^1B2 | 3 | 0.4256574 | 11.58273 | 93420.996 | 76.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1568425 | 4.26790 | 34422.960 | 97.94 |
| ^3B2 | 2 | 0.3180941 | 8.65578 | 69813.595 | 82.79 |
| ^3B2 | 3 | 0.3685898 | 10.02984 | 80896.113 | 48.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1876640 | 5.10660 | 41187.485 | 86.68 |
| ^1A2 | 2 | 0.1909124 | 5.19499 | 41900.419 | 83.68 |
| ^1A2 | 3 | 0.4532994 | 12.33490 | 99487.714 | 1.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1692703 | 4.60608 | 37150.534 | 96.92 |
| ^3A2 | 2 | 0.1822087 | 4.95815 | 39990.180 | 95.94 |
| ^3A2 | 3 | 0.4077762 | 11.09616 | 89496.538 | 0.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8584565387
2 ^1A1 -112.7513218207
3 ^1A1 -112.5885426782
1 ^3A1 -112.9055082545
2 ^3A1 -112.8801041896
3 ^3A1 -112.6733950032
1 ^1B1 -112.8389601625
2 ^1B1 -112.6860147780
3 ^1B1 -112.6237206959
1 ^3B1 -112.8925355290
2 ^3B1 -112.7312839285
3 ^3B1 -112.6807882647
1 ^1B2 -112.8389601625
2 ^1B2 -112.6860147780
3 ^1B2 -112.6237206959
1 ^3B2 -112.8925355290
2 ^3B2 -112.7312839285
3 ^3B2 -112.6807882647
1 ^1A2 -112.8617140876
2 ^1A2 -112.8584657196
3 ^1A2 -112.5960786931
1 ^3A2 -112.8801077862
2 ^3A2 -112.8671694093
3 ^3A2 -112.6416018443
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18701.434 1934.359
Date and time (Linux) : Wed Oct 9 15:56:07 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 11 minutes 43 seconds
Total wall time used in DALTON: 32 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 15:56:07 2019
Host name : nazare077.cluster
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