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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 15:20:40 2019
Host name : nazare050.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 2.500
*******************************************************************
*********** 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 1.07162319 Isotope 1
6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.999587 0.000000 1.000000 0.000000
IC 11.999587 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 42116.37 MHz ( 1.404851 cm-1)
@ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014
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 0.58 seconds
Total CPU time used in HERMIT: 0.62 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.683393 -11.342837 -1.494063 -0.803798 -0.487967
-0.192842
Huckel EWMO eigenvalues for symmetry : 2
-0.683880 -0.339220
Huckel EWMO eigenvalues for symmetry : 3
-0.683880 -0.339220
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:20:40 2019
Host name : nazare050.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 -112.489857493 1.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.003813
@ MULPOP C 0.62; O -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.671697460 7.33D-01 -1.82D-01 5 1 1 0
Virial theorem: -V/T = 2.011600
@ MULPOP C 0.06; O -0.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.693648559 3.62D-01 -2.20D-02 5 1 1 0
Virial theorem: -V/T = 2.003882
@ MULPOP C 0.33; O -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.699357930 5.47D-02 -5.71D-03 5 1 1 0
Virial theorem: -V/T = 2.007548
@ MULPOP C 0.26; O -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.699762780 1.79D-02 -4.05D-04 5 1 1 0
Virial theorem: -V/T = 2.007283
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 6 -112.699824752 9.86D-03 -6.20D-05 5 1 1 0
Virial theorem: -V/T = 2.007245
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 7 -112.699836109 1.32D-03 -1.14D-05 5 1 1 0
Virial theorem: -V/T = 2.007276
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 8 -112.699836433 1.86D-04 -3.24D-07 5 1 1 0
Virial theorem: -V/T = 2.007277
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 9 -112.699836438 1.68D-05 -4.98D-09 5 1 1 0
Virial theorem: -V/T = 2.007277
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 10 -112.699836438 2.51D-06 -3.76D-11 5 1 1 0
Virial theorem: -V/T = 2.007277
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 11 -112.699836438 4.43D-07 -4.55D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.699836438491 4.43D-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 -20.66413727 -11.43976768 -1.39866073 -0.79172668 -0.56369203
0.25914702 0.29523028 0.59901812 0.66456319 0.81058671
1.01146179 1.19656877 1.31926390 1.75189053 2.34851332
2.45827490 2.72670550 3.01015167 3.21517869 3.34695797
3.76627390 4.45858034 5.03310185 5.72441657 6.26089674
2 B1 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787
1.81646343 2.14731224 2.89192920 3.13859658 3.35156038
3.75494965 3.96096648 5.53067247 6.26711414 7.03655288
7.42102622
3 B2 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787
1.81646343 2.14731224 2.89192920 3.13859658 3.35156038
3.75494965 3.96096648 5.53067247 6.26711414 7.03655288
7.42102622
4 A2 0.81058671 1.75189053 3.01015167 3.21517869 5.72441657
6.72896943
E(LUMO) : 0.07195811 au (symmetry 3)
- E(HOMO) : -0.56369203 au (symmetry 1)
------------------------------------------
gap : 0.63565014 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.401 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.699836438491
@ Nuclear repulsion: 19.200000000000
@ Electronic energy: -131.899836438491
@ Final gradient norm: 0.000000443206
Date and time (Linux) : Wed Oct 9 15:20:40 2019
Host name : nazare050.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 0.0010 0.9971 -0.0177 -0.0067 0.0112 0.0439 0.0063
2 C :s 0.0035 -0.0115 0.3230 0.7180 0.5429 0.1251 -0.4116
3 C :s -0.0008 0.0038 0.0004 0.0223 -0.0048 -0.3955 -0.8241
4 C :s 0.0004 -0.0011 -0.0776 -0.1396 0.1767 3.2527 3.0538
5 C :pz -0.0004 0.0075 0.2506 0.0763 -0.7102 0.1916 0.0401
6 C :pz 0.0031 -0.0073 -0.0433 -0.0061 0.0612 0.1452 0.3425
7 C :pz 0.0013 -0.0026 -0.0724 -0.0570 0.1374 1.7307 -1.0166
8 C :dxx -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062
9 C :dyy -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062
10 C :dzz 0.0003 0.0013 0.0125 0.0085 -0.0126 -0.0605 -0.0800
11 C :dxx -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058
12 C :dyy -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058
13 C :dzz 0.0009 0.0013 0.0111 0.0156 -0.0134 -0.1269 -0.6771
14 C :fxxz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252
15 C :fyyz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252
16 C :fzzz 0.0001 0.0003 0.0038 0.0011 -0.0020 0.0229 -0.0257
17 O :s 0.9953 0.0002 -0.0089 -0.0025 0.0007 0.0292 -0.0013
18 O :s -0.0168 0.0017 0.8376 -0.4426 0.0376 -0.2067 0.0665
19 O :s 0.0058 -0.0004 -0.0002 -0.0059 0.0020 0.1722 -0.0398
20 O :s -0.0032 0.0017 -0.0663 -0.0999 0.0333 -2.7931 0.7410
21 O :pz -0.0048 -0.0009 -0.1551 -0.5804 0.5363 0.1110 -0.1621
22 O :pz 0.0057 -0.0001 0.0089 0.0323 -0.0262 0.0398 0.0070
23 O :pz 0.0029 -0.0004 0.0364 0.0469 0.0039 0.8268 -0.3412
24 O :dxx 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028
25 O :dyy 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028
26 O :dzz 0.0014 -0.0000 0.0047 0.0043 -0.0043 0.0164 -0.0055
27 O :dxx 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282
28 O :dyy 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282
29 O :dzz 0.0018 -0.0003 0.0095 0.0102 -0.0120 0.0687 -0.0496
Orbital 8 9 10 11 12 13 14
1 C :s 0.0600 0.1626 0.0000 0.0633 -0.5192 -0.1968 -0.0000
2 C :s 0.5755 0.5141 0.0000 0.1572 -2.8581 -0.9851 -0.0000
3 C :s 0.2579 0.2251 0.0000 0.2695 1.3197 0.6284 -0.0000
4 C :s -1.3594 -0.3261 -0.0000 2.7182 -2.6873 -0.0811 0.0000
5 C :pz 0.6716 -0.3478 -0.0000 -0.1185 -0.2734 1.3482 0.0000
6 C :pz 0.9359 0.9370 0.0000 1.0114 0.4685 -0.5483 -0.0000
7 C :pz -1.3508 0.3595 0.0000 1.9612 -0.3523 0.7976 -0.0000
8 C :dxx 0.0298 0.0130 -0.0144 0.0264 0.1702 0.0946 0.0023
9 C :dyy 0.0298 0.0130 0.0144 0.0264 0.1702 0.0946 -0.0023
10 C :dzz 0.0170 0.0454 0.0000 0.0221 0.1927 0.0701 -0.0000
11 C :dxx 0.2817 0.0489 0.4968 0.0981 1.3191 0.2096 -0.1498
12 C :dyy 0.2817 0.0489 -0.4968 0.0981 1.3191 0.2096 0.1498
13 C :dzz -0.0723 0.6567 0.0000 0.4203 0.8563 1.6376 -0.0000
14 C :fxxz -0.0480 -0.0445 0.0063 -0.0355 -0.0234 0.0659 0.0668
15 C :fyyz -0.0480 -0.0445 -0.0063 -0.0355 -0.0234 0.0659 -0.0668
16 C :fzzz -0.0845 -0.0009 -0.0000 -0.0160 -0.0204 0.1294 0.0000
17 O :s 0.0024 0.0445 -0.0000 0.2077 -0.0045 -0.0681 0.0000
18 O :s -0.2904 0.0103 -0.0000 1.0798 0.0073 -0.3447 0.0000
19 O :s -0.1808 -0.3503 0.0000 1.1192 -0.0865 -0.0523 -0.0000
20 O :s 1.3434 0.0214 -0.0000 -9.1355 0.6834 -2.2602 0.0000
21 O :pz 0.5628 -0.4696 -0.0000 -0.0202 -0.2397 0.1447 0.0000
22 O :pz -0.3595 -0.3717 0.0000 -0.3679 -0.2041 1.3741 -0.0000
23 O :pz 0.4043 1.8430 0.0000 2.4549 0.5615 0.3205 -0.0000
24 O :dxx -0.0245 -0.0452 0.0022 0.0859 -0.0067 -0.0016 -0.0064
25 O :dyy -0.0245 -0.0452 -0.0022 0.0859 -0.0067 -0.0016 0.0064
26 O :dzz -0.0061 -0.0233 -0.0000 0.1074 -0.0058 0.0075 0.0000
27 O :dxx -0.1520 -0.2202 0.0408 0.8919 -0.0326 -0.0381 0.4932
28 O :dyy -0.1520 -0.2202 -0.0408 0.8919 -0.0326 -0.0381 -0.4932
29 O :dzz -0.0503 -0.3725 0.0000 0.8879 -0.1247 -0.1765 -0.0000
30 O :fxxz 0.0243 0.0292 -0.0002 0.0223 0.0060 -0.0699 -0.0036
31 O :fyyz 0.0243 0.0292 0.0002 0.0223 0.0060 -0.0699 0.0036
32 O :fzzz 0.0162 0.0380 0.0000 0.0231 0.0106 -0.0610 -0.0000
Orbital 15
1 C :s -0.2449
2 C :s -1.2136
3 C :s -0.1694
4 C :s -0.0614
5 C :pz -2.0500
6 C :pz 2.0526
7 C :pz 0.1182
8 C :dxx -0.0758
9 C :dyy -0.0758
10 C :dzz 0.0217
11 C :dxx 0.0482
12 C :dyy 0.0482
13 C :dzz -0.2330
14 C :fxxz -0.1011
15 C :fyyz -0.1011
16 C :fzzz -0.3320
17 O :s -0.1084
18 O :s -0.5350
19 O :s -0.1086
20 O :s 2.1447
21 O :pz -0.5385
22 O :pz 0.6623
23 O :pz -0.9365
27 O :dxx -0.3787
28 O :dyy -0.3787
29 O :dzz 0.7188
30 O :fxxz -0.0722
31 O :fyyz -0.0722
32 O :fzzz -0.0843
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730
2 C :px 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210
3 C :px 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030
4 C :dxz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569
5 C :dxz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335
6 C :fxxx -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
7 C :fxyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
8 C :fxzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700
9 O :px -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171
10 O :px 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092
11 O :px -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946
12 O :dxz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021
13 O :dxz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157
14 O :fxxx -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
15 O :fxyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
16 O :fxzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133
Orbital 8 9 10 11
1 C :px -0.0000 -0.1855 0.1411 -0.5420
2 C :px 0.0000 0.4630 -0.3996 5.1128
3 C :px -0.0000 0.1611 -0.3491 -0.4883
4 C :dxz 0.0000 0.7588 0.8632 -0.0520
5 C :dxz -0.0000 -0.2650 -0.8395 -0.2764
6 C :fxxx -0.2038 -0.0911 0.1282 -0.7286
7 C :fxyy 0.6115 -0.0911 0.1282 -0.7286
8 C :fxzz 0.0000 0.1603 -0.3809 -1.0796
9 O :px 0.0000 -2.5095 1.8398 -1.0649
10 O :px -0.0000 3.8436 -2.7012 1.9432
11 O :px 0.0000 0.1866 0.3024 0.2636
12 O :dxz -0.0000 -0.0171 0.0128 0.0478
13 O :dxz 0.0000 0.3922 -0.3605 -0.4106
14 O :fxxx -0.0059 -0.2851 0.1791 -0.1251
15 O :fxyy 0.0178 -0.2851 0.1791 -0.1251
16 O :fxzz 0.0000 -0.2202 0.2729 -0.1907
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730
2 C :py 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210
3 C :py 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030
4 C :dyz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569
5 C :dyz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335
6 C :fxxy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
7 C :fyyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
8 C :fyzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700
9 O :py -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171
10 O :py 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092
11 O :py -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946
12 O :dyz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021
13 O :dyz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157
14 O :fxxy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
15 O :fyyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
16 O :fyzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133
Orbital 8 9 10 11
1 C :py -0.0000 -0.1855 0.1411 -0.5420
2 C :py 0.0000 0.4630 -0.3996 5.1128
3 C :py -0.0000 0.1611 -0.3491 -0.4883
4 C :dyz 0.0000 0.7588 0.8632 -0.0520
5 C :dyz -0.0000 -0.2650 -0.8395 -0.2764
6 C :fxxy 0.6115 -0.0911 0.1282 -0.7286
7 C :fyyy -0.2038 -0.0911 0.1282 -0.7286
8 C :fyzz 0.0000 0.1603 -0.3809 -1.0796
9 O :py 0.0000 -2.5095 1.8398 -1.0649
10 O :py -0.0000 3.8436 -2.7012 1.9432
11 O :py 0.0000 0.1866 0.3024 0.2636
12 O :dyz -0.0000 -0.0171 0.0128 0.0478
13 O :dyz 0.0000 0.3922 -0.3605 -0.4106
14 O :fxxy 0.0178 -0.2851 0.1791 -0.1251
15 O :fyyy -0.0059 -0.2851 0.1791 -0.1251
16 O :fyzz 0.0000 -0.2202 0.2729 -0.1907
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0289 0.0047 0.2830 1.1469 0.0393 -0.0175
2 C :dxy 0.9937 -0.2997 -0.0798 -0.6165 0.0772 0.1067
3 C :fxyz 0.0126 0.1336 0.9625 -0.2590 0.2812 0.1208
4 O :dxy 0.0044 -0.0129 -0.0036 0.0060 -0.1316 1.1642
5 O :dxy 0.0815 0.9865 -0.3410 0.1408 -0.0199 -0.6360
6 O :fxyz -0.0005 -0.0071 -0.0905 -0.0064 1.0112 0.1375
Total CPU time used in SIRIUS : 0.47 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:20:40 2019
Host name : nazare050.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 -20.6641
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4398
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 : -113.0907296956162185
Iter. 1: Coupled cluster CC2 energy : -113.0886699514001776
Iter. 2: Coupled cluster CC2 energy : -113.1033278832103548
Iter. 3: Coupled cluster CC2 energy : -113.1118960511017093
Iter. 4: Coupled cluster CC2 energy : -113.1114686887168830
Iter. 5: Coupled cluster CC2 energy : -113.1113241993174086
Iter. 6: Coupled cluster CC2 energy : -113.1113865246900758
Iter. 7: Coupled cluster CC2 energy : -113.1113841508613689
Iter. 8: Coupled cluster CC2 energy : -113.1113797679391837
Iter. 9: Coupled cluster CC2 energy : -113.1113798857781916
Iter. 10: Coupled cluster CC2 energy : -113.1113801615035896
Iter. 11: Coupled cluster CC2 energy : -113.1113802107376358
Iter. 12: Coupled cluster CC2 energy : -113.1113802715077554
Iter. 13: Coupled cluster CC2 energy : -113.1113802782338666
CC2 energy converged to within 0.10D-07 is -113.111380278234
Final 2-norm of the CC vector function: 1.63418247D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6998364385
Total MP2 energy: -113.0907296956
Total CC2 energy: -113.1113802782
+--------------------------------------------+
! 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 0.2809702282 7.6455888310
2 0.3694560866 10.0534115210
3 0.5220311978 14.2051914943
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.830410050036491
@@ 1 2 -112.741924191642340
@@ 1 3 -112.589349080384068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0061 %
Double Excitation Contribution : 4.9939 %
||T1||/||T2|| : 4.3617
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 | | 0.674843 |
| 3 3 | 1 1 | 97 | | -0.674843 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094870 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.046576 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094870 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.046576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194942
Printed all double excitations greater than 0.044694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4900 %
Double Excitation Contribution : 8.5100 %
||T1||/||T2|| : 3.2789
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 | | 0.221327 |
| 2 2 | 1 1 | 82 | | 0.621215 |
| 3 3 | 1 1 | 97 | | 0.621215 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.102038 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.168857 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.102038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6240 %
Double Excitation Contribution : 5.3760 %
||T1||/||T2|| : 4.1954
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 | | 0.909125 |
| 1 1 | 2 3 | 56 | | -0.234450 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.088300 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.088300 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.049274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194550
Printed all double excitations greater than 0.046372
--------------------------
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 0.2163631903 5.8875418988
2 0.2449264172 6.6647868422
3 0.4659764841 12.6798651427
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.895017087982737
@@ 1 2 -112.866453861012630
@@ 1 3 -112.645403794096239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6694 %
Double Excitation Contribution (+/-): 0.7625 % / 0.5681 %
||T1||/||T2|| : 8.6112
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 | | 0.682450 |
| 3 3 | 1 1 | 97 | | 0.682450 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4514 %
Double Excitation Contribution (+/-): 0.3047 % / 1.2440 %
||T1||/||T2|| : 7.9733
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 | | 0.684480 |
| 3 3 | 1 1 | 97 | | -0.684480 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.075189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4866 %
Double Excitation Contribution (+/-): 0.4857 % / 1.0277 %
||T1||/||T2|| : 8.0669
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 | | 0.931460 |
| 1 1 | 3 3 | 57 | | 0.288359 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.031938 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.040702 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.031938 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.040702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024604
*******************************************************************************
--------------------------
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 0.2590834616 7.0500196155
2 0.4635416832 12.6136108388
3 0.5336927585 14.5225187015
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.852296816653094
@@ 2 2 -112.647838595038465
@@ 2 3 -112.577687519739868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9291 %
Double Excitation Contribution : 5.0709 %
||T1||/||T2|| : 4.3267
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 | | 0.942892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056413 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.110639 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2218 %
Double Excitation Contribution : 9.7782 %
||T1||/||T2|| : 3.0376
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 | | 0.905034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.063304 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063705 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.167570 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.133077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.189970
Printed all double excitations greater than 0.062540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1896 %
Double Excitation Contribution : 5.8104 %
||T1||/||T2|| : 4.0262
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 | | 0.945836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.125721 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.059344 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.103737 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.048441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048210
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1948835754 5.3030518470
2 0.3859515664 10.5022763596
3 0.5087845215 13.8447310938
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.916496702811671
@@ 2 2 -112.725428711839257
@@ 2 3 -112.602595756765041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9851 %
Double Excitation Contribution (+/-): 0.2937 % / 0.7212 %
||T1||/||T2|| : 9.8758
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 | | 0.963716 |
| 2 1 | 2 3 | 32 | | -0.209792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028238 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.028353 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5234 %
Double Excitation Contribution (+/-): 0.6861 % / 1.7906 %
||T1||/||T2|| : 6.2751
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 | | -0.953181 |
| 2 1 | 2 2 | 17 | | 0.214805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039340 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.035804 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036999 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.044333 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.043187 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.057858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3248 %
Double Excitation Contribution (+/-): 0.4637 % / 1.2115 %
||T1||/||T2|| : 7.6613
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 | | 0.953105 |
| 1 2 | 3 1 | 48 | | 0.224092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056169 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.043343 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.050006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025886
*******************************************************************************
--------------------------
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 0.2590834616 7.0500196155
2 0.4635416832 12.6136108388
3 0.5336927585 14.5225187015
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.852296816653094
@@ 3 2 -112.647838595038465
@@ 3 3 -112.577687519739868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9291 %
Double Excitation Contribution : 5.0709 %
||T1||/||T2|| : 4.3267
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 | | 0.942892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056413 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092154 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.110639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2218 %
Double Excitation Contribution : 9.7782 %
||T1||/||T2|| : 3.0376
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 | | 0.905034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.063304 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063705 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.133077 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.167570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.189970
Printed all double excitations greater than 0.062540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1896 %
Double Excitation Contribution : 5.8104 %
||T1||/||T2|| : 4.0262
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 | | 0.945836 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.103737 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.048441 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.125721 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.059344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048210
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1948835754 5.3030518470
2 0.3859515664 10.5022763596
3 0.5087845215 13.8447310938
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.916496702811671
@@ 3 2 -112.725428711839257
@@ 3 3 -112.602595756765041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9851 %
Double Excitation Contribution (+/-): 0.2937 % / 0.7212 %
||T1||/||T2|| : 9.8758
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 | | 0.963716 |
| 3 1 | 2 3 | 32 | | -0.209792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037218 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028238 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.028353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5234 %
Double Excitation Contribution (+/-): 0.6861 % / 1.7906 %
||T1||/||T2|| : 6.2751
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 | | -0.953181 |
| 3 1 | 2 2 | 17 | | 0.214805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036999 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039340 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.057858 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.044333 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.035804 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.043187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3248 %
Double Excitation Contribution (+/-): 0.4637 % / 1.2115 %
||T1||/||T2|| : 7.6613
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 | | 0.953105 |
| 1 3 | 3 1 | 54 | | 0.224092 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.050006 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056169 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.043343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025886
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2694971696 7.3333910262
2 0.2809700585 7.6455842140
3 0.6548237296 17.8186600966
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.841883108606595
@@ 4 2 -112.830410219710288
@@ 4 3 -112.456556548608887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1989 %
Double Excitation Contribution : 5.8011 %
||T1||/||T2|| : 4.0297
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 | | -0.671222 |
| 3 2 | 1 1 | 19 | | 0.671289 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.084483 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.084476 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.084477 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.084484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1655 %
Double Excitation Contribution : 6.8345 %
||T1||/||T2|| : 3.6921
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 | | 0.668285 |
| 3 2 | 1 1 | 19 | | 0.668265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.097459 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.090431 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.097462 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193045
Printed all double excitations greater than 0.052286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4236 %
Double Excitation Contribution : 8.5764 %
||T1||/||T2|| : 3.2649
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 | | 0.659654 |
| 3 2 | 2 1 | 20 | | 0.659612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.108384 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.112860 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.112864 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.108380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191231
Printed all double excitations greater than 0.058571
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2449251883 6.6647534027
2 0.2678402833 7.2883048546
3 0.6545008829 17.8098749909
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.866455089891346
@@ 4 2 -112.843539994978755
@@ 4 3 -112.456879395312555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4513 %
Double Excitation Contribution (+/-): 0.3047 % / 1.2440 %
||T1||/||T2|| : 7.9731
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 | | 0.684476 |
| 3 2 | 1 1 | 19 | | 0.684485 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039379 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.035811 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039380 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.035810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0946 %
Double Excitation Contribution (+/-): 0.3392 % / 1.5662 %
||T1||/||T2|| : 7.1752
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 | | 0.685103 |
| 3 2 | 1 1 | 19 | | -0.685095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.046598 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039416 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.046603 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.039414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2796 %
Double Excitation Contribution (+/-): 0.6911 % / 2.0293 %
||T1||/||T2|| : 5.9800
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 | | 0.680960 |
| 3 2 | 2 1 | 20 | | 0.680969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.038849 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.053212 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.038851 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.055543 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.055542 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.053212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032987
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 : -113.1113802782338666
Iter. 1: Coupled cluster CCSD energy : -113.0619871325589969
Iter. 2: Coupled cluster CCSD energy : -113.0782585211199631
Iter. 3: Coupled cluster CCSD energy : -113.0834624278258644
Iter. 4: Coupled cluster CCSD energy : -113.0837410207649896
Iter. 5: Coupled cluster CCSD energy : -113.0837082587667055
Iter. 6: Coupled cluster CCSD energy : -113.0835841067906244
Iter. 7: Coupled cluster CCSD energy : -113.0835362963318005
Iter. 8: Coupled cluster CCSD energy : -113.0835325951514534
Iter. 9: Coupled cluster CCSD energy : -113.0835288853280929
Iter. 10: Coupled cluster CCSD energy : -113.0835296284342064
Iter. 11: Coupled cluster CCSD energy : -113.0835289935093755
Iter. 12: Coupled cluster CCSD energy : -113.0835289561890704
Iter. 13: Coupled cluster CCSD energy : -113.0835289304141043
Iter. 14: Coupled cluster CCSD energy : -113.0835289361839671
CCSD energy converged to within 0.10D-07 is -113.083528936184
Final 2-norm of the CC vector function: 1.37048480D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.1113802782
Total CCSD energy: -113.0835289362
+--------------------------------------------+
! 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 0.2525296278 6.8716807261
2 0.3932978906 10.7021800102
3 0.5319515635 14.4751383762
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.830999308398177
@@ 1 2 -112.690231045578940
@@ 1 3 -112.551577372659040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0595 %
Double Excitation Contribution : 6.9405 %
||T1||/||T2|| : 3.6617
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 | | 0.667204 |
| 3 3 | 1 1 | 97 | | -0.667204 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116946 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.055041 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.116946 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.055041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192935
Printed all double excitations greater than 0.052689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2581 %
Double Excitation Contribution : 7.7419 %
||T1||/||T2|| : 3.4521
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 | | 0.272458 |
| 1 1 | 3 3 | 57 | | 0.227410 |
| 2 2 | 1 1 | 82 | | 0.606756 |
| 3 3 | 1 1 | 97 | | 0.606756 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.106554 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.109914 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.106554 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.066035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5954 %
Double Excitation Contribution : 7.4046 %
||T1||/||T2|| : 3.5363
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 | | 0.873226 |
| 1 1 | 2 3 | 56 | | -0.246320 |
| 2 2 | 1 1 | 82 | | -0.193235 |
| 3 3 | 1 1 | 97 | | -0.193235 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.076836 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.076836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192453
Printed all double excitations greater than 0.054423
--------------------------
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 0.1930141114 5.2521811441
2 0.2232518136 6.0749908761
3 0.4676890054 12.7264652160
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.890514824751421
@@ 1 2 -112.860277122559722
@@ 1 3 -112.615839930811006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7226 %
Double Excitation Contribution (+/-): 0.6217 % / 0.6557 %
||T1||/||T2|| : 8.7911
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 | | 0.682247 |
| 3 3 | 1 1 | 97 | | 0.682247 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3911 %
Double Excitation Contribution (+/-): 0.2022 % / 1.4067 %
||T1||/||T2|| : 7.8201
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 | | 0.683994 |
| 3 3 | 1 1 | 97 | | -0.683994 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.078400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1908 %
Double Excitation Contribution (+/-): 0.2915 % / 1.5177 %
||T1||/||T2|| : 7.3670
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 | | 0.913364 |
| 1 1 | 3 3 | 57 | | 0.314641 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037745 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026901
*******************************************************************************
--------------------------
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 0.2544205307 6.9231348114
2 0.4475935730 12.1796406857
3 0.5228229550 14.2267363025
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.829108405497649
@@ 2 2 -112.635935363151006
@@ 2 3 -112.560705981175715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6023 %
Double Excitation Contribution : 5.3977 %
||T1||/||T2|| : 4.1865
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 | | 0.941644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056636 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.110487 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6621 %
Double Excitation Contribution : 24.3379 %
||T1||/||T2|| : 1.7632
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 | | 0.830910 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.347911 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.165917 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.190658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.173968
Printed all double excitations greater than 0.098667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3855 %
Double Excitation Contribution : 7.6145 %
||T1||/||T2|| : 3.4832
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 | | 0.932791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.135434 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.065190 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.081393 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.058051 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.062244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055189
*******************************************************************************
--------------------------
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 0.1870348477 5.0894771011
2 0.3823389510 10.4039720949
3 0.4923410268 13.3972808428
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.896494088497008
@@ 2 2 -112.701189985153519
@@ 2 3 -112.591187909377666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8340 %
Double Excitation Contribution (+/-): 0.2037 % / 0.9623 %
||T1||/||T2|| : 9.2066
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 | | 0.960878 |
| 2 1 | 2 3 | 32 | | -0.218980 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.022524 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037302 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.027168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9970 %
Double Excitation Contribution (+/-): 0.3864 % / 2.6166 %
||T1||/||T2|| : 5.6833
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 | | -0.947406 |
| 2 1 | 2 2 | 17 | | 0.211331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042652 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.039490 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.085582 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.067078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0338 %
Double Excitation Contribution (+/-): 0.3915 % / 2.5747 %
||T1||/||T2|| : 5.7195
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 | | 0.924992 |
| 1 2 | 3 1 | 48 | | 0.275660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037404 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.062279 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.041378 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.067837 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.060532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034446
*******************************************************************************
--------------------------
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 0.2544205307 6.9231348114
2 0.4475935730 12.1796406857
3 0.5228229550 14.2267363025
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.829108405497664
@@ 3 2 -112.635935363151020
@@ 3 3 -112.560705981175701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6023 %
Double Excitation Contribution : 5.3977 %
||T1||/||T2|| : 4.1865
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 | | 0.941644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056636 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074606 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.110487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6621 %
Double Excitation Contribution : 24.3379 %
||T1||/||T2|| : 1.7632
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 | | 0.830910 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.165917 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.347911 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.190658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.173968
Printed all double excitations greater than 0.098667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3855 %
Double Excitation Contribution : 7.6145 %
||T1||/||T2|| : 3.4832
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 | | 0.932791 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.081393 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.135434 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.065190 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.062244 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.058051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055189
*******************************************************************************
--------------------------
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 0.1870348477 5.0894771011
2 0.3823389510 10.4039720949
3 0.4923410268 13.3972808428
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.896494088497008
@@ 3 2 -112.701189985153519
@@ 3 3 -112.591187909377652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8340 %
Double Excitation Contribution (+/-): 0.2037 % / 0.9623 %
||T1||/||T2|| : 9.2066
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 | | 0.960878 |
| 3 1 | 2 3 | 32 | | -0.218980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037302 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.022524 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.027168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9970 %
Double Excitation Contribution (+/-): 0.3864 % / 2.6166 %
||T1||/||T2|| : 5.6833
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 | | -0.947406 |
| 3 1 | 2 2 | 17 | | 0.211331 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042652 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.085582 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.039490 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.067078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0338 %
Double Excitation Contribution (+/-): 0.3915 % / 2.5747 %
||T1||/||T2|| : 5.7195
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 | | 0.924992 |
| 1 3 | 3 1 | 54 | | 0.275660 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037404 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.041378 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.067837 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.062279 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.060532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034446
*******************************************************************************
--------------------------
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 0.2482696641 6.7557612168
2 0.2525291816 6.8716685840
3 0.6146323862 16.7249980090
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.835259272108843
@@ 4 2 -112.830999754612805
@@ 4 3 -112.468896549974502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0411 %
Double Excitation Contribution : 6.9589 %
||T1||/||T2|| : 3.6565
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 | | -0.666744 |
| 3 2 | 1 1 | 19 | | 0.666744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.096540 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.096540 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.096540 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.096540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192916
Printed all double excitations greater than 0.052759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3583 %
Double Excitation Contribution : 9.6417 %
||T1||/||T2|| : 3.0613
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 | | 0.657452 |
| 3 2 | 1 1 | 19 | | 0.657452 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.121162 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109318 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.121162 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190114
Printed all double excitations greater than 0.062102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3437 %
Double Excitation Contribution : 97.6563 %
||T1||/||T2|| : 0.1549
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 | | 0.034702 |
| 3 2 | 1 1 | 19 | | 0.034705 |
| 4 1 | 1 3 | 13 | | 0.139348 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.915682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.030618
Printed all double excitations greater than 0.197642
*******************************************************************************
--------------------------
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 0.2232529782 6.0750225657
2 0.2416070973 6.5744635530
3 0.5717327697 15.5576400619
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.860275957989884
@@ 4 2 -112.841921838864906
@@ 4 3 -112.511796166478547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3911 %
Double Excitation Contribution (+/-): 0.2022 % / 1.4066 %
||T1||/||T2|| : 7.8202
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 | | 0.683994 |
| 3 2 | 1 1 | 19 | | 0.683994 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044171 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034225 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044171 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6726 %
Double Excitation Contribution (+/-): 0.2087 % / 2.1187 %
||T1||/||T2|| : 6.4782
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 | | 0.683251 |
| 3 2 | 1 1 | 19 | | -0.683251 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.056856 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040445 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056856 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.040445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0627 %
Double Excitation Contribution (+/-): 7.2649 % / 91.6724 %
||T1||/||T2|| : 0.1036
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 | | 0.070952 |
| 3 2 | 1 1 | 19 | | -0.070952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.203629 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.243363 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.876074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.020617
Printed all double excitations greater than 0.198934
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 : -113.0835289361839671
Iter. 1: Coupled cluster CC3 energy : -113.1154589143201576
Iter. 2: Coupled cluster CC3 energy : -113.1116679228106108
Iter. 3: Coupled cluster CC3 energy : -113.1128378928021618
Iter. 4: Coupled cluster CC3 energy : -113.1133685465503476
Iter. 5: Coupled cluster CC3 energy : -113.1133431995138068
Iter. 6: Coupled cluster CC3 energy : -113.1133668162727588
Iter. 7: Coupled cluster CC3 energy : -113.1133713958171825
Iter. 8: Coupled cluster CC3 energy : -113.1133710007440243
Iter. 9: Coupled cluster CC3 energy : -113.1133710350962360
Iter. 10: Coupled cluster CC3 energy : -113.1133709881333118
Iter. 11: Coupled cluster CC3 energy : -113.1133710019961711
Iter. 12: Coupled cluster CC3 energy : -113.1133710126370602
Iter. 13: Coupled cluster CC3 energy : -113.1133710128746230
CC3 energy converged to within 0.10D-07 is -113.113371012875
Final 2-norm of the CC vector function: 2.94785718D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.0835289362
Total CC3 energy: -113.1133710129
+--------------------------------------------+
! 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= 0.531952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2562340900 6.9724842713
2 0.3883880859 10.5685774275
3 0.5171124961 14.0713468115
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.857136922851780
@@ 1 2 -112.724982926991586
@@ 1 3 -112.596258516762191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
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 | | 0.658647 |
| 3 3 | 1 1 | 97 | | -0.658647 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.143642 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.073124 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.143642 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.073124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9646 %
Double Excitation Contribution : 14.0354 %
||T1||/||T2|| : 2.4748
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 | | 0.289906 |
| 1 1 | 3 3 | 57 | | 0.221794 |
| 2 2 | 1 1 | 82 | | 0.577508 |
| 3 3 | 1 1 | 97 | | 0.577508 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.150823 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.174495 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.150823 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.100052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.185434
Printed all double excitations greater than 0.074928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3061 %
Double Excitation Contribution : 11.6939 %
||T1||/||T2|| : 2.7480
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 | | 0.846235 |
| 1 1 | 2 3 | 56 | | -0.301752 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.089113 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.089113 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.069759 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.069759 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.071069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.187943
Printed all double excitations greater than 0.068393
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= 0.517112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256299 6.974245
2 0.388311 10.566467
3 0.517237 14.074747
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= 0.517237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256299 6.974240
2 0.388311 10.566478
3 0.517237 14.074723
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.596134448106753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6442 %
Double Excitation Contribution : 9.3558 %
||T1||/||T2|| : 3.1126
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 | | 0.658763 |
| 3 3 | 1 1 | 97 | | -0.658763 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.143285 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.072916 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.143285 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.072916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.190414
Printed all double excitations greater than 0.061175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0833 %
Double Excitation Contribution : 13.9167 %
||T1||/||T2|| : 2.4871
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 | | 0.289233 |
| 1 1 | 3 3 | 57 | | 0.221694 |
| 2 2 | 1 1 | 82 | | 0.578228 |
| 3 3 | 1 1 | 97 | | 0.578228 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.150114 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.173100 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.150114 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.099868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.185562
Printed all double excitations greater than 0.074610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3839 %
Double Excitation Contribution : 11.6161 %
||T1||/||T2|| : 2.7584
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 | | 0.846854 |
| 1 1 | 2 3 | 56 | | -0.301241 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.089010 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.089010 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.068957 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.068957 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.070404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.188025
Printed all double excitations greater than 0.068165
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= 0.388311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256847 6.989149
2 0.387844 10.553769
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= 0.387844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256847 6.989166
2 0.387843 10.553735
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.725528383407863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8901 %
Double Excitation Contribution : 9.1099 %
||T1||/||T2|| : 3.1587
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 | | 0.659681 |
| 3 3 | 1 1 | 97 | | -0.659681 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.140441 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.071312 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.140441 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.071312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9434 %
Double Excitation Contribution : 13.0566 %
||T1||/||T2|| : 2.5805
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 | | 0.284242 |
| 1 1 | 3 3 | 57 | | 0.221054 |
| 2 2 | 1 1 | 82 | | 0.583432 |
| 3 3 | 1 1 | 97 | | 0.583432 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.144870 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.162869 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.144870 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.098452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.186487
Printed all double excitations greater than 0.072268
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257362 7.003163
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257361 7.003145
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.856010165598036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0986 %
Double Excitation Contribution : 8.9014 %
||T1||/||T2|| : 3.1991
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 | | 0.660456 |
| 3 3 | 1 1 | 97 | | -0.660456 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.138020 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069921 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.138020 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190891
Printed all double excitations greater than 0.059670
--------------------------
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= 0.467689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2034497704 5.5361498693
2 0.2310562795 6.2873611942
3 0.4558279236 12.4037087637
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.909921242490668
@@ 1 2 -112.882314733424565
@@ 1 3 -112.657543089239340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1581 %
Double Excitation Contribution (+/-): 1.0770 % / 0.7648 %
||T1||/||T2|| : 7.3002
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 | | 0.680708 |
| 3 3 | 1 1 | 97 | | 0.680708 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6290 %
Double Excitation Contribution (+/-): 0.2300 % / 2.1410 %
||T1||/||T2|| : 6.4168
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 | | 0.681627 |
| 3 3 | 1 1 | 97 | | -0.681627 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.105972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5447 %
Double Excitation Contribution (+/-): 0.3624 % / 2.0929 %
||T1||/||T2|| : 6.3030
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 | | 0.914384 |
| 1 1 | 3 3 | 57 | | 0.299680 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.044054 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.044054 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.032459 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.032459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197529
Printed all double excitations greater than 0.031339
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= 0.455828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203428 5.535550
2 0.231063 6.287538
3 0.455932 12.406550
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= 0.455932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203428 5.535566
2 0.231063 6.287550
3 0.455932 12.406532
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.657439326669987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1647 %
Double Excitation Contribution (+/-): 1.0710 % / 0.7643 %
||T1||/||T2|| : 7.3134
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 | | 0.680731 |
| 3 3 | 1 1 | 97 | | 0.680731 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6372 %
Double Excitation Contribution (+/-): 0.2298 % / 2.1330 %
||T1||/||T2|| : 6.4283
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 | | 0.681655 |
| 3 3 | 1 1 | 97 | | -0.681655 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.105676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5471 %
Double Excitation Contribution (+/-): 0.3619 % / 2.0910 %
||T1||/||T2|| : 6.3062
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 | | 0.914405 |
| 1 1 | 3 3 | 57 | | 0.299687 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.044012 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.044012 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.032442 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.032442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031324
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= 0.231063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203131 5.527473
2 0.231242 6.292408
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= 0.231242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203132 5.527494
2 0.231242 6.292424
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.882128686803469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2677 %
Double Excitation Contribution (+/-): 0.9746 % / 0.7577 %
||T1||/||T2|| : 7.5317
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 | | 0.681097 |
| 3 3 | 1 1 | 97 | | 0.681097 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.075809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7706 %
Double Excitation Contribution (+/-): 0.2277 % / 2.0017 %
||T1||/||T2|| : 6.6223
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 | | 0.682147 |
| 3 3 | 1 1 | 97 | | -0.682147 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.100666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029863
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203104 5.526753
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.910266555744840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2777 %
Double Excitation Contribution (+/-): 0.9655 % / 0.7568 %
||T1||/||T2|| : 7.5540
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 | | 0.681130 |
| 3 3 | 1 1 | 97 | | 0.681130 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.075326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026247
*******************************************************************************
--------------------------
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= 0.522823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515245070 6.8443299969
2 0.4161191577 11.3231782770
3 0.5203037932 14.1581864225
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.861846505921605
@@ 2 2 -112.697251855184419
@@ 2 3 -112.593067219679455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5763 %
Double Excitation Contribution : 7.4237 %
||T1||/||T2|| : 3.5313
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 | | 0.935933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062623 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.141405 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192433
Printed all double excitations greater than 0.054493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4074 %
Double Excitation Contribution : 46.5926 %
||T1||/||T2|| : 1.0706
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 | | 0.703616 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.490726 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.247771 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.293659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146161
Printed all double excitations greater than 0.136518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5367 %
Double Excitation Contribution : 34.4633 %
||T1||/||T2|| : 1.3790
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 | | 0.762657 |
| 1 2 | 3 1 | 48 | | 0.178228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.141987 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.367098 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.303568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.161910
Printed all double excitations greater than 0.117411
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= 0.520304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251540 6.844762
2 0.416177 11.324742
3 0.520335 14.159028
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.593036276087062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5798 %
Double Excitation Contribution : 7.4202 %
||T1||/||T2|| : 3.5322
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 | | 0.935944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062616 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.141357 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4327 %
Double Excitation Contribution : 46.5673 %
||T1||/||T2|| : 1.0712
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 | | 0.703773 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.490597 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.247643 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.293605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146195
Printed all double excitations greater than 0.136480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7118 %
Double Excitation Contribution : 34.2882 %
||T1||/||T2|| : 1.3844
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 | | 0.763990 |
| 1 2 | 3 1 | 48 | | 0.178420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.142171 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.365807 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.302441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.162126
Printed all double excitations greater than 0.117112
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= 0.416177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252164 6.861727
2 0.418391 11.385010
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= 0.418391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252152 6.861393
2 0.418343 11.383703
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.695027630182437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7199 %
Double Excitation Contribution : 7.2801 %
||T1||/||T2|| : 3.5688
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 | | 0.936393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062436 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.139258 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192582
Printed all double excitations greater than 0.053963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4649 %
Double Excitation Contribution : 45.5351 %
||T1||/||T2|| : 1.0937
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 | | 0.710307 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.484930 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.242180 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.291470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.147601
Printed all double excitations greater than 0.134959
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253064 6.886219
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253060 6.886105
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.860311299850935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9063 %
Double Excitation Contribution : 7.0937 %
||T1||/||T2|| : 3.6190
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 | | 0.936985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062152 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.136427 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.096385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053268
*******************************************************************************
--------------------------
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= 0.492341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841666076 5.0114283173
2 0.3720240000 10.1232879996
3 0.4373469047 11.9008146571
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.929204405302229
@@ 2 2 -112.741347012865717
@@ 2 3 -112.676024108164228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3196 %
Double Excitation Contribution (+/-): 0.2958 % / 1.3845 %
||T1||/||T2|| : 7.6492
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 | | 0.959380 |
| 2 1 | 2 3 | 32 | | -0.205717 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031334 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048892 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.026092 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4567 %
Double Excitation Contribution (+/-): 1.2859 % / 7.2574 %
||T1||/||T2|| : 3.2719
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 | | -0.913702 |
| 2 1 | 2 2 | 17 | | 0.201952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.072448 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.092044 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.155681 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.148056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5916 %
Double Excitation Contribution (+/-): 11.9207 % / 62.4877 %
||T1||/||T2|| : 0.5865
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 | | -0.103374 |
| 2 1 | 1 2 | 16 | | -0.432223 |
| 2 1 | 1 3 | 31 | | -0.108286 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.455513 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.307897 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.554704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.101176
Printed all double excitations greater than 0.172521
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= 0.437347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184569 5.022374
2 0.372630 10.139780
3 0.439016 11.946245
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= 0.439016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184560 5.022144
2 0.372636 10.139937
3 0.438971 11.945015
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.674399789679299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3343 %
Double Excitation Contribution (+/-): 0.2931 % / 1.3725 %
||T1||/||T2|| : 7.6835
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 | | 0.959479 |
| 2 1 | 2 3 | 32 | | -0.206045 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031018 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048541 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.025988 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7369 %
Double Excitation Contribution (+/-): 1.2238 % / 7.0393 %
||T1||/||T2|| : 3.3320
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 | | -0.915699 |
| 2 1 | 2 2 | 17 | | 0.202222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.071013 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.089426 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.152908 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.145530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1628 %
Double Excitation Contribution (+/-): 12.0126 % / 62.8247 %
||T1||/||T2|| : 0.5799
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 | | -0.107360 |
| 2 1 | 1 2 | 16 | | -0.425548 |
| 2 1 | 1 3 | 31 | | -0.108955 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.455059 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.309080 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.556948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.100325
Printed all double excitations greater than 0.173017
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= 0.372636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185017 5.034567
2 0.373298 10.157958
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= 0.373298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185014 5.034484
2 0.373301 10.158048
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.740069593229393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3507 %
Double Excitation Contribution (+/-): 0.2903 % / 1.3590 %
||T1||/||T2|| : 7.7222
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 | | 0.959595 |
| 2 1 | 2 3 | 32 | | -0.206404 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.030677 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048152 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.025833 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0393 %
Double Excitation Contribution (+/-): 1.1596 % / 6.8011 %
||T1||/||T2|| : 3.4003
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 | | -0.917850 |
| 2 1 | 2 2 | 17 | | 0.202547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.069494 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.086631 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.149872 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.142614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191874
Printed all double excitations greater than 0.056429
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186178 5.066153
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186173 5.066036
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.927197619008965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3929 %
Double Excitation Contribution (+/-): 0.2831 % / 1.3239 %
||T1||/||T2|| : 7.8246
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 | | 0.959864 |
| 2 1 | 2 3 | 32 | | -0.207310 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.029829 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.047168 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.025435 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025354
*******************************************************************************
--------------------------
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= 0.522823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515245070 6.8443299969
2 0.4161191577 11.3231782770
3 0.5203037932 14.1581864225
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.861846505921619
@@ 3 2 -112.697251855184433
@@ 3 3 -112.593067219679440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5763 %
Double Excitation Contribution : 7.4237 %
||T1||/||T2|| : 3.5313
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 | | 0.935933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062623 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101224 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.141405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192433
Printed all double excitations greater than 0.054493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4074 %
Double Excitation Contribution : 46.5926 %
||T1||/||T2|| : 1.0706
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 | | 0.703616 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.247771 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.490726 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.293659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146161
Printed all double excitations greater than 0.136518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5367 %
Double Excitation Contribution : 34.4633 %
||T1||/||T2|| : 1.3790
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 | | 0.762657 |
| 1 3 | 3 1 | 54 | | 0.178228 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.141987 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.303568 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.367098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.161910
Printed all double excitations greater than 0.117411
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= 0.520304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251540 6.844762
2 0.416177 11.324742
3 0.520335 14.159028
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.593036276087048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5798 %
Double Excitation Contribution : 7.4202 %
||T1||/||T2|| : 3.5322
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 | | 0.935944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062616 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101174 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.141357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4327 %
Double Excitation Contribution : 46.5673 %
||T1||/||T2|| : 1.0712
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 | | 0.703773 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.247643 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.490597 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.293605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146195
Printed all double excitations greater than 0.136480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7118 %
Double Excitation Contribution : 34.2882 %
||T1||/||T2|| : 1.3844
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 | | 0.763990 |
| 1 3 | 3 1 | 54 | | 0.178420 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.142171 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.302441 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.365807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.162126
Printed all double excitations greater than 0.117112
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= 0.416177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252164 6.861727
2 0.418391 11.385010
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= 0.418391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252152 6.861393
2 0.418343 11.383703
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.695027630182437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7199 %
Double Excitation Contribution : 7.2801 %
||T1||/||T2|| : 3.5688
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 | | 0.936393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062436 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099110 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.139258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192582
Printed all double excitations greater than 0.053963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4649 %
Double Excitation Contribution : 45.5351 %
||T1||/||T2|| : 1.0937
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 | | 0.710307 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.242180 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.484930 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.291470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.147601
Printed all double excitations greater than 0.134959
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253064 6.886219
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253060 6.886105
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.860311299850949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9063 %
Double Excitation Contribution : 7.0937 %
||T1||/||T2|| : 3.6190
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 | | 0.936985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062152 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.096385 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.136427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053268
*******************************************************************************
--------------------------
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= 0.492341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841666076 5.0114283173
2 0.3720240000 10.1232879996
3 0.4373469047 11.9008146571
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.929204405302244
@@ 3 2 -112.741347012865731
@@ 3 3 -112.676024108164242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3196 %
Double Excitation Contribution (+/-): 0.2958 % / 1.3845 %
||T1||/||T2|| : 7.6492
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 | | 0.959380 |
| 3 1 | 2 3 | 32 | | -0.205717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048892 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.026092 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031334 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4567 %
Double Excitation Contribution (+/-): 1.2859 % / 7.2574 %
||T1||/||T2|| : 3.2719
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 | | -0.913702 |
| 3 1 | 2 2 | 17 | | 0.201952 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.072448 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.155681 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.092044 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.148056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5916 %
Double Excitation Contribution (+/-): 11.9207 % / 62.4877 %
||T1||/||T2|| : 0.5865
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 | | -0.103374 |
| 3 1 | 1 2 | 16 | | -0.432223 |
| 3 1 | 1 3 | 31 | | -0.108286 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.455513 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.307897 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.554704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.101176
Printed all double excitations greater than 0.172521
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= 0.437347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184569 5.022374
2 0.372630 10.139780
3 0.439016 11.946245
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= 0.439016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184560 5.022144
2 0.372636 10.139937
3 0.438971 11.945015
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.674399789679313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3343 %
Double Excitation Contribution (+/-): 0.2931 % / 1.3725 %
||T1||/||T2|| : 7.6835
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 | | 0.959479 |
| 3 1 | 2 3 | 32 | | -0.206045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048541 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.025988 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031018 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7369 %
Double Excitation Contribution (+/-): 1.2238 % / 7.0393 %
||T1||/||T2|| : 3.3320
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 | | -0.915699 |
| 3 1 | 2 2 | 17 | | 0.202222 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.071013 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.152908 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.089426 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.145530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1628 %
Double Excitation Contribution (+/-): 12.0126 % / 62.8247 %
||T1||/||T2|| : 0.5799
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 | | -0.107360 |
| 3 1 | 1 2 | 16 | | -0.425548 |
| 3 1 | 1 3 | 31 | | -0.108955 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.455059 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.309080 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.556948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.100325
Printed all double excitations greater than 0.173017
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= 0.372636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185017 5.034567
2 0.373298 10.157958
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= 0.373298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185014 5.034484
2 0.373301 10.158048
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.740069593229393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3507 %
Double Excitation Contribution (+/-): 0.2903 % / 1.3590 %
||T1||/||T2|| : 7.7222
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 | | 0.959595 |
| 3 1 | 2 3 | 32 | | -0.206404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048152 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.025833 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.030677 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0393 %
Double Excitation Contribution (+/-): 1.1596 % / 6.8011 %
||T1||/||T2|| : 3.4003
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 | | -0.917850 |
| 3 1 | 2 2 | 17 | | 0.202547 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.069494 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.149872 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.086631 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.142614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191874
Printed all double excitations greater than 0.056429
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186178 5.066153
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186173 5.066036
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.927197619008979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3929 %
Double Excitation Contribution (+/-): 0.2831 % / 1.3239 %
||T1||/||T2|| : 7.8246
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 | | 0.959864 |
| 3 1 | 2 3 | 32 | | -0.207310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.047168 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.025435 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.029829 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025354
*******************************************************************************
--------------------------
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= 0.614632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2520638165 6.8590053566
2 0.2558487409 6.9619983892
3 0.5195460778 14.1375679382
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.861307196360784
@@ 4 2 -112.857522271941150
@@ 4 3 -112.593824935061079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3102 %
Double Excitation Contribution : 10.6898 %
||T1||/||T2|| : 2.8904
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 | | -0.653364 |
| 3 2 | 1 1 | 19 | | 0.653364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128489 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.128489 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.128489 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.189008
Printed all double excitations greater than 0.065391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4228 %
Double Excitation Contribution : 13.5772 %
||T1||/||T2|| : 2.5229
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 | | 0.643222 |
| 3 2 | 1 1 | 19 | | 0.643222 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.149320 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.135808 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.149320 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.135808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.185928
Printed all double excitations greater than 0.073695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4672 %
Double Excitation Contribution : 98.5328 %
||T1||/||T2|| : 0.1220
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 | | 0.044218 |
| 3 2 | 1 1 | 19 | | 0.044218 |
| 4 1 | 1 2 | 7 | | -0.025635 |
| 4 1 | 1 3 | 13 | | 0.096368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.914996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.024226
Printed all double excitations greater than 0.198527
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= 0.519546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252361 6.867104
2 0.256291 6.974033
3 0.523352 14.241138
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= 0.523352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252342 6.866582
2 0.256268 6.973407
3 0.523206 14.237153
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= 0.523206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252343 6.866600
2 0.256269 6.973429
3 0.523211 14.237306
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.590159633886202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6208 %
Double Excitation Contribution : 10.3792 %
||T1||/||T2|| : 2.9385
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 | | -0.654523 |
| 3 2 | 1 1 | 19 | | 0.654523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125923 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.125923 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.125923 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.125923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.189337
Printed all double excitations greater than 0.064433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7461 %
Double Excitation Contribution : 13.2539 %
||T1||/||T2|| : 2.5583
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 | | 0.644443 |
| 3 2 | 1 1 | 19 | | 0.644443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.146991 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.133606 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.146991 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.133606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.186275
Printed all double excitations greater than 0.072812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4832 %
Double Excitation Contribution : 98.5168 %
||T1||/||T2|| : 0.1227
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 | | 0.043576 |
| 3 2 | 1 1 | 19 | | 0.043576 |
| 4 1 | 1 2 | 7 | | -0.025707 |
| 4 1 | 1 3 | 13 | | 0.097744 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.915106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.024357
Printed all double excitations greater than 0.198511
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= 0.256269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253136 6.888170
2 0.257361 7.003136
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= 0.257361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253132 6.888068
2 0.257356 7.003013
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.856015014323887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2966 %
Double Excitation Contribution : 9.7034 %
||T1||/||T2|| : 3.0505
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 | | -0.657036 |
| 3 2 | 1 1 | 19 | | 0.657036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.120244 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.120244 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.120244 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.120244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4626 %
Double Excitation Contribution : 12.5374 %
||T1||/||T2|| : 2.6412
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 | | 0.647143 |
| 3 2 | 1 1 | 19 | | 0.647143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.141783 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.128679 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141783 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.187043
Printed all double excitations greater than 0.070816
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253146 6.888461
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.860224725218472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2966 %
Double Excitation Contribution : 9.7034 %
||T1||/||T2|| : 3.0505
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 | | -0.657036 |
| 3 2 | 1 1 | 19 | | 0.657036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.120244 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.120244 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.120244 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.120244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062300
*******************************************************************************
--------------------------
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= 0.571733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2310180975 6.2863222112
2 0.2460898983 6.6964467740
3 0.4736779387 12.8894323813
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.882352915348349
@@ 4 2 -112.867281114532062
@@ 4 3 -112.639693074190021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5463 %
Double Excitation Contribution (+/-): 0.2309 % / 2.2228 %
||T1||/||T2|| : 6.3051
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 | | 0.681320 |
| 3 2 | 1 1 | 19 | | 0.681320 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061196 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047817 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061196 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197531
Printed all double excitations greater than 0.031329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6089 %
Double Excitation Contribution (+/-): 0.2510 % / 3.1401 %
||T1||/||T2|| : 5.3375
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 | | 0.679771 |
| 3 2 | 1 1 | 19 | | -0.679771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.073278 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.052705 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.073278 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.052705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7033 %
Double Excitation Contribution (+/-): 7.9465 % / 90.3502 %
||T1||/||T2|| : 0.1316
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 | | 0.089586 |
| 3 2 | 1 1 | 19 | | -0.089586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.201980 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.256705 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.862646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.026102
Printed all double excitations greater than 0.198289
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= 0.473678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231057 6.287367
2 0.246400 6.704892
3 0.477749 13.000206
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= 0.477749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231075 6.287878
2 0.246415 6.705304
3 0.477587 12.995797
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= 0.477587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231075 6.287858
2 0.246415 6.705288
3 0.477593 12.995973
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.635777784442581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6248 %
Double Excitation Contribution (+/-): 0.2300 % / 2.1453 %
||T1||/||T2|| : 6.4110
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 | | 0.681610 |
| 3 2 | 1 1 | 19 | | 0.681610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059700 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046434 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059700 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7050 %
Double Excitation Contribution (+/-): 0.2491 % / 3.0459 %
||T1||/||T2|| : 5.4175
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 | | 0.680127 |
| 3 2 | 1 1 | 19 | | -0.680127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.071815 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051397 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.071815 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.051397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6602 %
Double Excitation Contribution (+/-): 7.9312 % / 90.4087 %
||T1||/||T2|| : 0.1299
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 | | 0.088479 |
| 3 2 | 1 1 | 19 | | -0.088479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.203190 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.256421 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.863251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.025770
Printed all double excitations greater than 0.198333
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= 0.246415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231228 6.292025
2 0.247072 6.723184
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= 0.247072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231230 6.292084
2 0.247074 6.723234
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.866296717967657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7629 %
Double Excitation Contribution (+/-): 0.2278 % / 2.0093 %
||T1||/||T2|| : 6.6106
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 | | 0.682119 |
| 3 2 | 1 1 | 19 | | 0.682119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057000 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043959 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.057000 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8775 %
Double Excitation Contribution (+/-): 0.2455 % / 2.8770 %
||T1||/||T2|| : 5.5700
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 | | 0.680766 |
| 3 2 | 1 1 | 19 | | -0.680766 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.069128 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049031 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.069128 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.049031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035341
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231237 6.292277
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.882134062720027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7701 %
Double Excitation Contribution (+/-): 0.2277 % / 2.0022 %
||T1||/||T2|| : 6.6215
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 | | 0.682145 |
| 3 2 | 1 1 | 19 | | 0.682145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056862 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043824 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056862 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029866
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6998364385
Total MP2 energy: -113.0907296956
Total CC2 energy: -113.1113802782
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2809702 | 7.64559 | 61665.837 | 95.01 |
| ^1A1 | 2 | 0.3694561 | 10.05341 | 81086.238 | 91.49 |
| ^1A1 | 3 | 0.5220312 | 14.20519 | 114572.604 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2163632 | 5.88754 | 47486.231 | 98.67 |
| ^3A1 | 2 | 0.2449264 | 6.66479 | 53755.135 | 98.45 |
| ^3A1 | 3 | 0.4659765 | 12.67987 | 102270.016 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2590835 | 7.05002 | 56862.247 | 94.93 |
| ^1B1 | 2 | 0.4635417 | 12.61361 | 101735.639 | 90.22 |
| ^1B1 | 3 | 0.5336928 | 14.52252 | 117132.020 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1948836 | 5.30305 | 42772.000 | 98.99 |
| ^3B1 | 2 | 0.3859516 | 10.50228 | 84706.577 | 97.52 |
| ^3B1 | 3 | 0.5087845 | 13.84473 | 111665.294 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2590835 | 7.05002 | 56862.247 | 94.93 |
| ^1B2 | 2 | 0.4635417 | 12.61361 | 101735.639 | 90.22 |
| ^1B2 | 3 | 0.5336928 | 14.52252 | 117132.020 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1948836 | 5.30305 | 42772.000 | 98.99 |
| ^3B2 | 2 | 0.3859516 | 10.50228 | 84706.577 | 97.52 |
| ^3B2 | 3 | 0.5087845 | 13.84473 | 111665.294 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2694972 | 7.33339 | 59147.791 | 94.20 |
| ^1A2 | 2 | 0.2809701 | 7.64558 | 61665.799 | 93.17 |
| ^1A2 | 3 | 0.6548237 | 17.81866 | 143717.195 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2449252 | 6.66475 | 53754.865 | 98.45 |
| ^3A2 | 2 | 0.2678403 | 7.28830 | 58784.147 | 98.09 |
| ^3A2 | 3 | 0.6545009 | 17.80987 | 143646.339 | 97.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8304100500
2 ^1A1 -112.7419241916
3 ^1A1 -112.5893490804
1 ^3A1 -112.8950170880
2 ^3A1 -112.8664538610
3 ^3A1 -112.6454037941
1 ^1B1 -112.8522968167
2 ^1B1 -112.6478385950
3 ^1B1 -112.5776875197
1 ^3B1 -112.9164967028
2 ^3B1 -112.7254287118
3 ^3B1 -112.6025957568
1 ^1B2 -112.8522968167
2 ^1B2 -112.6478385950
3 ^1B2 -112.5776875197
1 ^3B2 -112.9164967028
2 ^3B2 -112.7254287118
3 ^3B2 -112.6025957568
1 ^1A2 -112.8418831086
2 ^1A2 -112.8304102197
3 ^1A2 -112.4565565486
1 ^3A2 -112.8664550899
2 ^3A2 -112.8435399950
3 ^3A2 -112.4568793953
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.1113802782
Total CCSD energy: -113.0835289362
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2525296 | 6.87168 | 55423.846 | 93.06 |
| ^1A1 | 2 | 0.3932979 | 10.70218 | 86318.909 | 92.26 |
| ^1A1 | 3 | 0.5319516 | 14.47514 | 116749.872 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1930141 | 5.25218 | 42361.701 | 98.72 |
| ^3A1 | 2 | 0.2232518 | 6.07499 | 48998.109 | 98.39 |
| ^3A1 | 3 | 0.4676890 | 12.72647 | 102645.871 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2544205 | 6.92313 | 55838.852 | 94.60 |
| ^1B1 | 2 | 0.4475936 | 12.17964 | 98235.434 | 75.66 |
| ^1B1 | 3 | 0.5228230 | 14.22674 | 114746.374 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1870348 | 5.08948 | 41049.404 | 98.83 |
| ^3B1 | 2 | 0.3823390 | 10.40397 | 83913.700 | 97.00 |
| ^3B1 | 3 | 0.4923410 | 13.39728 | 108056.364 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2544205 | 6.92313 | 55838.852 | 94.60 |
| ^1B2 | 2 | 0.4475936 | 12.17964 | 98235.434 | 75.66 |
| ^1B2 | 3 | 0.5228230 | 14.22674 | 114746.374 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1870348 | 5.08948 | 41049.404 | 98.83 |
| ^3B2 | 2 | 0.3823390 | 10.40397 | 83913.700 | 97.00 |
| ^3B2 | 3 | 0.4923410 | 13.39728 | 108056.364 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2482697 | 6.75576 | 54488.892 | 93.04 |
| ^1A2 | 2 | 0.2525292 | 6.87167 | 55423.749 | 90.36 |
| ^1A2 | 3 | 0.6146324 | 16.72500 | 134896.215 | 2.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2232530 | 6.07502 | 48998.365 | 98.39 |
| ^3A2 | 2 | 0.2416071 | 6.57446 | 53026.628 | 97.67 |
| ^3A2 | 3 | 0.5717328 | 15.55764 | 125480.838 | 1.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8309993084
2 ^1A1 -112.6902310456
3 ^1A1 -112.5515773727
1 ^3A1 -112.8905148248
2 ^3A1 -112.8602771226
3 ^3A1 -112.6158399308
1 ^1B1 -112.8291084055
2 ^1B1 -112.6359353632
3 ^1B1 -112.5607059812
1 ^3B1 -112.8964940885
2 ^3B1 -112.7011899852
3 ^3B1 -112.5911879094
1 ^1B2 -112.8291084055
2 ^1B2 -112.6359353632
3 ^1B2 -112.5607059812
1 ^3B2 -112.8964940885
2 ^3B2 -112.7011899852
3 ^3B2 -112.5911879094
1 ^1A2 -112.8352592721
2 ^1A2 -112.8309997546
3 ^1A2 -112.4688965500
1 ^3A2 -112.8602759580
2 ^3A2 -112.8419218389
3 ^3A2 -112.5117961665
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.0835289362
Total CC3 energy: -113.1133710129
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2573608 | 7.00314 | 56484.177 | 91.10 |
| ^1A1 | 2 | 0.3878426 | 10.55373 | 85121.617 | 86.94 |
| ^1A1 | 3 | 0.5172366 | 14.07472 | 113520.303 | 88.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2031045 | 5.52675 | 44576.275 | 98.28 |
| ^3A1 | 2 | 0.2312423 | 6.29242 | 50751.824 | 97.77 |
| ^3A1 | 3 | 0.4559317 | 12.40653 | 100065.438 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2530597 | 6.88611 | 55540.187 | 92.91 |
| ^1B1 | 2 | 0.4183434 | 11.38370 | 91815.759 | 54.46 |
| ^1B1 | 3 | 0.5203347 | 14.15903 | 114200.273 | 65.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1861734 | 5.06604 | 40860.337 | 98.39 |
| ^3B1 | 2 | 0.3733014 | 10.15805 | 81930.191 | 92.04 |
| ^3B1 | 3 | 0.4389712 | 11.94501 | 96343.047 | 25.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2530597 | 6.88611 | 55540.187 | 92.91 |
| ^1B2 | 2 | 0.4183434 | 11.38370 | 91815.759 | 54.46 |
| ^1B2 | 3 | 0.5203347 | 14.15903 | 114200.273 | 65.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1861734 | 5.06604 | 40860.337 | 98.39 |
| ^3B2 | 2 | 0.3733014 | 10.15805 | 81930.191 | 92.04 |
| ^3B2 | 3 | 0.4389712 | 11.94501 | 96343.047 | 25.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2531463 | 6.88846 | 55559.188 | 90.30 |
| ^1A2 | 2 | 0.2573560 | 7.00301 | 56483.112 | 87.46 |
| ^1A2 | 3 | 0.5232114 | 14.23731 | 114831.623 | 1.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2312370 | 6.29228 | 50750.644 | 97.77 |
| ^3A2 | 2 | 0.2470743 | 6.72323 | 54226.539 | 96.88 |
| ^3A2 | 3 | 0.4775932 | 12.99597 | 104819.597 | 1.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8560101656
2 ^1A1 -112.7255283834
3 ^1A1 -112.5961344481
1 ^3A1 -112.9102665557
2 ^3A1 -112.8821286868
3 ^3A1 -112.6574393267
1 ^1B1 -112.8603112999
2 ^1B1 -112.6950276302
3 ^1B1 -112.5930362761
1 ^3B1 -112.9271976190
2 ^3B1 -112.7400695932
3 ^3B1 -112.6743997897
1 ^1B2 -112.8603112999
2 ^1B2 -112.6950276302
3 ^1B2 -112.5930362761
1 ^3B2 -112.9271976190
2 ^3B2 -112.7400695932
3 ^3B2 -112.6743997897
1 ^1A2 -112.8602247252
2 ^1A2 -112.8560150143
3 ^1A2 -112.5901596339
1 ^3A2 -112.8821340627
2 ^3A2 -112.8662967180
3 ^3A2 -112.6357777844
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15823.987 1638.704
Date and time (Linux) : Wed Oct 9 15:47:59 2019
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 23 minutes 45 seconds
Total wall time used in DALTON: 27 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 15:47:59 2019
Host name : nazare050.cluster
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