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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 14:43:35 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
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
*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 2.900
*******************************************************************
*********** 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 1.24308290 Isotope 1
6 : 0.00000000 0.00000000 -1.65691710 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 -1.6569171044
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.146645 0.000000 1.000000 0.000000
IC 16.146645 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 31299.32 MHz ( 1.044033 cm-1)
@ Nuclear repulsion energy : 16.551724137931 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 0.00316054 0.00803329 0.02679616
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 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682052 -11.340123 -1.412909 -0.805265 -0.516185
-0.248366
Huckel EWMO eigenvalues for symmetry : 2
-0.658336 -0.364764
Huckel EWMO eigenvalues for symmetry : 3
-0.658336 -0.364764
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:43:35 2019
Host name : nazare062.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.345342118 1.99D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.997902
@ MULPOP C 0.87; O -0.87;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.421621720 1.72D+00 -7.63D-02 5 1 1 0
Virial theorem: -V/T = 2.021362
@ MULPOP C -0.17; O 0.17;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.560689914 1.75D-01 -1.39D-01 5 1 1 0
Virial theorem: -V/T = 2.008376
@ MULPOP C 0.33; O -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.563882567 8.89D-02 -3.19D-03 5 1 1 0
Virial theorem: -V/T = 2.008880
@ MULPOP C 0.38; O -0.38;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -112.565115399 4.42D-02 -1.23D-03 5 1 1 0
Virial theorem: -V/T = 2.008888
@ MULPOP C 0.38; O -0.38;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.565818442 2.25D-02 -7.03D-04 5 1 1 0
Virial theorem: -V/T = 2.008804
@ MULPOP C 0.38; O -0.38;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -112.565992499 2.80D-03 -1.74D-04 5 1 1 0
Virial theorem: -V/T = 2.008783
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 8 -112.565994781 6.33D-04 -2.28D-06 5 1 1 0
Virial theorem: -V/T = 2.008767
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 9 -112.565994855 8.61D-05 -7.38D-08 5 1 1 0
Virial theorem: -V/T = 2.008765
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 10 -112.565994855 5.42D-06 -5.10D-10 5 1 1 0
Virial theorem: -V/T = 2.008765
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 11 -112.565994855 1.08D-06 -3.07D-12 5 1 1 0
Virial theorem: -V/T = 2.008765
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 12 -112.565994855 3.87D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.565994855226 3.87D-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 -20.64866939 -11.50446358 -1.29861347 -0.79755527 -0.54025369
0.22588576 0.27354739 0.44462196 0.67810336 0.80043771
0.98979982 1.15678044 1.27998562 1.75641141 2.08314355
2.53046639 2.69831597 2.92695862 3.17372935 3.20565093
3.48834106 4.14282441 5.10237290 5.62338130 5.69620637
2 B1 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788
1.76562902 2.05770366 2.86402260 3.04790066 3.34798365
3.61514665 3.82277419 5.56508235 5.90941888 7.02016475
7.26214247
3 B2 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788
1.76562902 2.05770366 2.86402260 3.04790066 3.34798365
3.61514665 3.82277419 5.56508235 5.90941888 7.02016475
7.26214247
4 A2 0.80043771 1.75641141 2.92695862 3.17372935 5.62338130
6.72560832
E(LUMO) : 0.01575858 au (symmetry 3)
- E(HOMO) : -0.50734502 au (symmetry 3)
------------------------------------------
gap : 0.52310360 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.400 0.082
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.565994855226
@ Nuclear repulsion: 16.551724137931
@ Electronic energy: -129.117718993157
@ Final gradient norm: 0.000000387147
Date and time (Linux) : Wed Oct 9 14:43:35 2019
Host name : nazare062.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 0.0005 0.9970 -0.0073 -0.0007 0.0050 0.0015 0.0013
2 C :s 0.0018 -0.0133 0.2775 0.8934 0.3407 0.3153 0.3894
3 C :s -0.0006 0.0036 -0.0011 0.0266 -0.0022 0.0395 0.9111
4 C :s 0.0007 -0.0007 -0.0529 -0.1307 0.1404 0.7584 -4.3308
5 C :pz -0.0007 0.0068 0.1718 -0.0355 -0.7008 0.4842 -0.1154
6 C :pz 0.0017 -0.0070 -0.0213 0.0081 0.0248 -0.1899 -0.2459
7 C :pz 0.0011 -0.0024 -0.0421 -0.0203 0.1101 1.3418 -0.0644
8 C :dxx -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089
9 C :dyy -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089
10 C :dzz -0.0000 0.0012 0.0081 0.0056 -0.0121 -0.0188 0.1106
11 C :dxx -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867
12 C :dyy -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867
13 C :dzz 0.0005 0.0012 0.0099 0.0155 -0.0205 0.0935 0.6803
14 C :fxxz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135
15 C :fyyz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135
16 C :fzzz 0.0001 0.0001 0.0031 0.0009 -0.0015 0.0220 0.0142
17 O :s 0.9958 0.0000 -0.0073 -0.0013 0.0018 0.0291 -0.0182
18 O :s -0.0156 0.0005 0.8758 -0.3721 0.1255 -0.2109 0.0442
19 O :s 0.0052 -0.0003 0.0025 -0.0028 -0.0020 0.0995 -0.0407
20 O :s -0.0017 0.0022 -0.0297 -0.0741 0.0823 -1.6397 0.6652
21 O :pz -0.0039 0.0004 -0.0756 -0.3668 0.6160 0.4753 0.0151
22 O :pz 0.0037 -0.0024 -0.0114 0.0113 -0.0176 -0.0992 0.1027
23 O :pz 0.0021 -0.0011 0.0136 0.0251 0.0150 0.6973 -0.1571
26 O :dzz 0.0013 -0.0000 0.0026 0.0027 -0.0038 0.0119 -0.0023
27 O :dxx 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444
28 O :dyy 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444
29 O :dzz 0.0020 0.0004 0.0078 0.0096 -0.0182 0.0606 -0.0173
Orbital 8 9 10 11 12 13 14
1 C :s 0.0467 0.0908 0.0000 0.0510 0.4161 0.4424 0.0000
2 C :s 0.4172 0.3335 0.0000 0.3279 2.2659 2.2442 0.0000
3 C :s 0.1363 0.1493 -0.0000 -0.1862 -1.0771 -0.8530 -0.0000
4 C :s -1.3121 -0.5412 0.0000 -2.1744 3.3138 0.2885 -0.0000
5 C :pz 0.6660 -0.1968 0.0000 0.2437 0.3622 -1.1049 0.0000
6 C :pz 0.8814 0.7684 -0.0000 -1.1075 -0.3152 0.9676 0.0000
7 C :pz -1.8177 -0.0239 0.0000 -1.5345 1.0587 -0.8294 0.0000
8 C :dxx 0.0108 0.0101 0.0136 -0.0212 -0.1411 -0.1235 -0.0079
9 C :dyy 0.0108 0.0101 -0.0136 -0.0212 -0.1411 -0.1235 0.0079
10 C :dzz 0.0240 0.0117 -0.0000 -0.0169 -0.1587 -0.0943 -0.0000
11 C :dxx 0.1662 0.0276 -0.5010 -0.1024 -1.2254 -0.5018 -0.0988
12 C :dyy 0.1662 0.0276 0.5010 -0.1024 -1.2254 -0.5018 0.0988
13 C :dzz -0.1104 0.4885 -0.0000 -0.3089 -0.3214 -1.5820 0.0000
14 C :fxxz -0.0511 -0.0480 -0.0035 0.0501 0.0277 -0.0793 0.0618
15 C :fyyz -0.0511 -0.0480 0.0035 0.0501 0.0277 -0.0793 -0.0618
16 C :fzzz -0.0759 -0.0148 0.0000 0.0444 0.0340 -0.1084 -0.0000
17 O :s -0.0388 0.0612 0.0000 -0.1715 0.0753 -0.0444 0.0000
18 O :s -0.2344 -0.0620 0.0000 -0.9119 0.3131 -0.0968 0.0000
19 O :s -0.1301 -0.4765 0.0000 -0.9683 0.3468 -0.1175 -0.0000
20 O :s 1.6618 1.3638 -0.0000 7.0657 -3.2767 2.4516 0.0000
21 O :pz 0.5148 -0.2781 0.0000 0.0493 0.1565 -0.0672 -0.0000
22 O :pz -0.0561 -0.6110 -0.0000 0.8931 0.3217 -0.9335 0.0000
23 O :pz -0.3408 1.4585 0.0000 -2.4280 0.3596 -0.5671 0.0000
24 O :dxx -0.0111 -0.0597 -0.0005 -0.0740 0.0250 -0.0031 -0.0076
25 O :dyy -0.0111 -0.0597 0.0005 -0.0740 0.0250 -0.0031 0.0076
26 O :dzz -0.0106 -0.0399 -0.0000 -0.0936 0.0354 -0.0233 -0.0000
27 O :dxx -0.1318 -0.3193 -0.0350 -0.7729 0.2668 -0.1289 0.4952
28 O :dyy -0.1318 -0.3193 0.0350 -0.7729 0.2668 -0.1289 -0.4952
29 O :dzz -0.0346 -0.4201 0.0000 -0.7763 0.2717 0.0192 -0.0000
30 O :fxxz 0.0093 0.0417 0.0013 -0.0551 -0.0226 0.0619 -0.0042
31 O :fyyz 0.0093 0.0417 -0.0013 -0.0551 -0.0226 0.0619 0.0042
32 O :fzzz -0.0004 0.0469 -0.0000 -0.0554 -0.0163 0.0501 -0.0000
Orbital 15
1 C :s -0.1378
2 C :s -0.7771
3 C :s 0.1102
4 C :s -0.0152
5 C :pz -3.4203
6 C :pz 4.8001
7 C :pz 0.5860
8 C :dxx -0.0166
9 C :dyy -0.0166
10 C :dzz 0.0795
11 C :dxx 0.1127
12 C :dyy 0.1127
13 C :dzz 0.1892
14 C :fxxz -0.2474
15 C :fyyz -0.2474
16 C :fzzz -0.3976
17 O :s -0.0935
18 O :s -0.4823
19 O :s -0.0531
20 O :s 0.5506
21 O :pz 0.0626
22 O :pz 0.3103
23 O :pz -0.1783
27 O :dxx -0.2261
28 O :dyy -0.2261
29 O :dzz 0.4022
30 O :fxxz -0.0191
31 O :fyyz -0.0191
32 O :fzzz -0.0226
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763
2 C :px 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468
3 C :px -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011
4 C :dxz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832
5 C :dxz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717
6 C :fxxx -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
7 C :fxyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
8 C :fxzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777
9 O :px -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508
10 O :px 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568
11 O :px -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091
12 O :dxz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001
13 O :dxz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560
14 O :fxxx -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
15 O :fxyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
16 O :fxzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079
Orbital 8 9 10 11
1 C :px -0.0000 -0.1851 -0.0784 0.0469
2 C :px 0.0000 0.2659 0.1845 2.1113
3 C :px -0.0000 0.1753 0.2773 -0.2534
4 C :dxz -0.0000 0.6813 -0.9858 0.0903
5 C :dxz 0.0000 -0.1803 0.7990 -0.3096
6 C :fxxx -0.2041 -0.0985 -0.0875 -0.2708
7 C :fxyy 0.6122 -0.0985 -0.0875 -0.2708
8 C :fxzz 0.0000 0.3417 0.2788 -0.7896
9 O :px -0.0000 -1.9960 -1.7157 -2.7566
10 O :px 0.0000 3.1271 2.6279 4.5307
11 O :px -0.0000 0.0892 -0.2221 0.4101
13 O :dxz 0.0000 0.4123 0.3452 -0.3792
14 O :fxxx -0.0029 -0.2394 -0.1770 -0.2995
15 O :fxyy 0.0087 -0.2394 -0.1770 -0.2995
16 O :fxzz -0.0000 -0.1638 -0.2009 -0.3960
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763
2 C :py 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468
3 C :py -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011
4 C :dyz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832
5 C :dyz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717
6 C :fxxy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
7 C :fyyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
8 C :fyzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777
9 O :py -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508
10 O :py 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568
11 O :py -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091
12 O :dyz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001
13 O :dyz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560
14 O :fxxy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
15 O :fyyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
16 O :fyzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079
Orbital 8 9 10 11
1 C :py -0.0000 -0.1851 -0.0784 0.0469
2 C :py 0.0000 0.2659 0.1845 2.1113
3 C :py -0.0000 0.1753 0.2773 -0.2534
4 C :dyz 0.0000 0.6813 -0.9858 0.0903
5 C :dyz -0.0000 -0.1803 0.7990 -0.3096
6 C :fxxy 0.6122 -0.0985 -0.0875 -0.2708
7 C :fyyy -0.2041 -0.0985 -0.0875 -0.2708
8 C :fyzz -0.0000 0.3417 0.2788 -0.7896
9 O :py -0.0000 -1.9960 -1.7157 -2.7566
10 O :py 0.0000 3.1271 2.6279 4.5307
11 O :py 0.0000 0.0892 -0.2221 0.4101
13 O :dyz 0.0000 0.4123 0.3452 -0.3792
14 O :fxxy 0.0087 -0.2394 -0.1770 -0.2995
15 O :fyyy -0.0029 -0.2394 -0.1770 -0.2995
16 O :fyzz -0.0000 -0.1638 -0.2009 -0.3960
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0273 -0.0157 0.1495 1.1721 -0.0207 0.0264
2 C :dxy -1.0020 -0.1976 -0.0475 -0.6138 0.0714 -0.0723
3 C :fxyz -0.0069 0.1235 0.9818 -0.1279 0.1599 -0.0766
4 O :dxy -0.0009 -0.0153 -0.0138 0.0063 -0.0638 -1.1656
5 O :dxy -0.0700 0.9905 -0.2304 0.0942 0.0036 0.6037
6 O :fxyz 0.0025 -0.0084 -0.0692 0.0090 1.0018 -0.0624
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:43:35 2019
Host name : nazare062.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.0187474002772205
Iter. 1: Coupled cluster CC2 energy : -113.0121614235193732
Iter. 2: Coupled cluster CC2 energy : -113.0441340878765430
Iter. 3: Coupled cluster CC2 energy : -113.0791130090270968
Iter. 4: Coupled cluster CC2 energy : -113.0782816001042050
Iter. 5: Coupled cluster CC2 energy : -113.0767830524486612
Iter. 6: Coupled cluster CC2 energy : -113.0777224372033203
Iter. 7: Coupled cluster CC2 energy : -113.0775957904208866
Iter. 8: Coupled cluster CC2 energy : -113.0775585904648750
Iter. 9: Coupled cluster CC2 energy : -113.0775639476477750
Iter. 10: Coupled cluster CC2 energy : -113.0775604569908808
Iter. 11: Coupled cluster CC2 energy : -113.0775627839646802
Iter. 12: Coupled cluster CC2 energy : -113.0775625917090537
Iter. 13: Coupled cluster CC2 energy : -113.0775625671759457
Iter. 14: Coupled cluster CC2 energy : -113.0775626020942610
Iter. 15: Coupled cluster CC2 energy : -113.0775626081696998
CC2 energy converged to within 0.10D-07 is -113.077562608170
Final 2-norm of the CC vector function: 1.20131074D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5659948552
Total MP2 energy: -113.0187474003
Total CC2 energy: -113.0775626082
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2102561783 5.7213616506
2 0.2466854575 6.7126527641
3 0.4734428406 12.8830350364
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.867306429855304
@@ 1 2 -112.830877150629306
@@ 1 3 -112.604119767592991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0673 %
Double Excitation Contribution : 7.9327 %
||T1||/||T2|| : 3.4068
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 | 136 | | -0.667429 |
| 3 3 | 1 1 | 151 | | 0.667429 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.134542 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.063390 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.134542 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.063390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191903
Printed all double excitations greater than 0.056330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4120 %
Double Excitation Contribution : 13.5880 %
||T1||/||T2|| : 2.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.227183 |
| 2 2 | 1 1 | 136 | | 0.610474 |
| 3 3 | 1 1 | 151 | | 0.610474 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.136131 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.227261 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.136131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.185916
Printed all double excitations greater than 0.073724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6868 %
Double Excitation Contribution : 8.3132 %
||T1||/||T2|| : 3.3210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.890756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.063690 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | -0.069996 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.116878 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.116878 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.084096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.191506
Printed all double excitations greater than 0.057665
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1504753311 4.0946420481
2 0.1769934248 4.8162360858
3 0.3695619830 10.0562931078
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.927087277091687
@@ 1 2 -112.900569183336586
@@ 1 3 -112.708000625207703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8721 %
Double Excitation Contribution (+/-): 1.4094 % / 0.7185 %
||T1||/||T2|| : 6.7819
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 | 136 | | 0.685075 |
| 3 3 | 1 1 | 151 | | 0.685075 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.093352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4609 %
Double Excitation Contribution (+/-): 0.4385 % / 2.1006 %
||T1||/||T2|| : 6.1955
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 | 136 | | 0.685935 |
| 3 3 | 1 1 | 151 | | -0.685935 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.108533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2490 %
Double Excitation Contribution (+/-): 0.5776 % / 1.1733 %
||T1||/||T2|| : 7.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.892917 |
| 1 1 | 3 5 | 111 | | 0.389560 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.038687 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.048614 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.038687 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.048614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026465
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164525525 5.8899735690
2 0.4176970047 11.3661136769
3 0.4427300229 12.0472967538
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.861110055680726
@@ 2 2 -112.659865603518611
@@ 2 3 -112.634832585293211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5826 %
Double Excitation Contribution : 7.4174 %
||T1||/||T2|| : 3.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.945270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.129720 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109400 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.055394 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.070182 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.059928 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.062110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3006 %
Double Excitation Contribution : 8.6994 %
||T1||/||T2|| : 3.2396
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 | 76 | | 0.821832 |
| 1 2 | 3 1 | 78 | | 0.266366 |
| 2 1 | 1 4 | 46 | | -0.393189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.079265 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.105651 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.138067 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.107880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.191103
Printed all double excitations greater than 0.058989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8674 %
Double Excitation Contribution : 11.1326 %
||T1||/||T2|| : 2.8253
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 | 76 | | 0.625422 |
| 1 2 | 3 1 | 78 | | 0.217206 |
| 2 1 | 1 4 | 46 | | 0.643115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.070614 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067027 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.138914 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.162749 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.085460 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.080970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.188539
Printed all double excitations greater than 0.066731
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
3 5.00240351D-01 6.51081347D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17019211
2 0.38853686
3 0.50024035
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00651081
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704356782 4.6377907214
2 0.3420847282 9.3085989722
3 0.3930845484 10.6963746741
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.907126930013803
@@ 2 2 -112.735477879940007
@@ 2 3 -112.684478059748486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3035 %
Double Excitation Contribution (+/-): 0.4950 % / 1.2015 %
||T1||/||T2|| : 7.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.954842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039267 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.039919 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.051917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6868 %
Double Excitation Contribution (+/-): 0.8473 % / 2.4659 %
||T1||/||T2|| : 5.4021
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 | 76 | | -0.270252 |
| 2 1 | 1 4 | 46 | | -0.905325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.038346 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.064732 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.083255 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.067673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9641 %
Double Excitation Contribution (+/-): 0.5105 % / 1.5254 %
||T1||/||T2|| : 6.9368
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 | 76 | | 0.903581 |
| 1 2 | 3 1 | 78 | | 0.347701 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.062434 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.048317 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.055142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028537
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164525525 5.8899735690
2 0.4176970047 11.3661136769
3 0.4427300229 12.0472967538
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.861110055680740
@@ 3 2 -112.659865603518625
@@ 3 3 -112.634832585293211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5826 %
Double Excitation Contribution : 7.4174 %
||T1||/||T2|| : 3.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.945270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109400 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.129720 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.062110 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.070182 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.059928 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.055394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3006 %
Double Excitation Contribution : 8.6994 %
||T1||/||T2|| : 3.2396
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 | 82 | | 0.821832 |
| 1 3 | 3 1 | 84 | | 0.266366 |
| 3 1 | 1 4 | 46 | | -0.393189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.105651 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.107880 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.138067 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.079265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.191103
Printed all double excitations greater than 0.058989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8674 %
Double Excitation Contribution : 11.1326 %
||T1||/||T2|| : 2.8253
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 | 82 | | 0.625422 |
| 1 3 | 3 1 | 84 | | 0.217206 |
| 3 1 | 1 4 | 46 | | 0.643115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.070614 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067027 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.162749 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.080970 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.085460 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.138914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.188539
Printed all double excitations greater than 0.066731
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
3 5.00240351D-01 6.51081347D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17019211
2 0.38853686
3 0.50024035
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00651081
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704356784 4.6377907292
2 0.3420847378 9.3085992338
3 0.3930845406 10.6963744619
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.907126929725095
@@ 3 2 -112.735477870325511
@@ 3 3 -112.684478067546678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3035 %
Double Excitation Contribution (+/-): 0.4950 % / 1.2015 %
||T1||/||T2|| : 7.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.954842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.051917 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039267 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.039919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6868 %
Double Excitation Contribution (+/-): 0.8473 % / 2.4659 %
||T1||/||T2|| : 5.4021
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 | 82 | | -0.270252 |
| 3 1 | 1 4 | 46 | | -0.905325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.038346 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.067673 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.083255 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9641 %
Double Excitation Contribution (+/-): 0.5105 % / 1.5254 %
||T1||/||T2|| : 6.9368
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 | 82 | | 0.903581 |
| 1 3 | 3 1 | 84 | | 0.347701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.055142 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.062434 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.048317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028537
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1989945550 5.4149172921
2 0.2102587853 5.7214325897
3 0.5995759717 16.3152921296
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.878568053156698
@@ 4 2 -112.867303822891387
@@ 4 3 -112.477986636447042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3953 %
Double Excitation Contribution : 9.6047 %
||T1||/||T2|| : 3.0678
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 | 46 | | -0.661247 |
| 3 2 | 1 1 | 31 | | 0.661292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.119532 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.119522 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.119525 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190153
Printed all double excitations greater than 0.061983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6252 %
Double Excitation Contribution : 11.3748 %
||T1||/||T2|| : 2.7913
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 | 46 | | 0.654827 |
| 3 2 | 1 1 | 31 | | 0.654839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.127550 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.127549 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136437 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.136437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.188282
Printed all double excitations greater than 0.067453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4824 %
Double Excitation Contribution : 13.5176 %
||T1||/||T2|| : 2.5294
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 | 47 | | 0.639914 |
| 3 2 | 2 1 | 32 | | 0.639915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.152582 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.152584 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.147337 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.147336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.185992
Printed all double excitations greater than 0.073533
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1769919762 4.8161966678
2 0.1969373149 5.3589369406
3 0.6012007379 16.3595042658
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.900570631921752
@@ 4 2 -112.880625293286030
@@ 4 3 -112.476361870289793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4609 %
Double Excitation Contribution (+/-): 0.4385 % / 2.1005 %
||T1||/||T2|| : 6.1955
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 | 46 | | 0.685960 |
| 3 2 | 1 1 | 31 | | 0.685912 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051948 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051952 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056575 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8709 %
Double Excitation Contribution (+/-): 0.4791 % / 2.6500 %
||T1||/||T2|| : 5.5640
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 | 46 | | 0.684632 |
| 3 2 | 1 1 | 31 | | -0.684623 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.057021 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.057017 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.066287 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.066284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4265 %
Double Excitation Contribution (+/-): 1.1879 % / 3.3856 %
||T1||/||T2|| : 4.5678
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 | 47 | | 0.674502 |
| 3 2 | 2 1 | 32 | | 0.674164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.056039 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.077313 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.077279 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.074540 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.056065 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.074574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042771
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.0775626081696998
Iter. 1: Coupled cluster CCSD energy : -112.9400392190346025
Iter. 2: Coupled cluster CCSD energy : -112.9888275612338617
Iter. 3: Coupled cluster CCSD energy : -113.0034187081556780
Iter. 4: Coupled cluster CCSD energy : -113.0025620748877486
Iter. 5: Coupled cluster CCSD energy : -113.0014978435016388
Iter. 6: Coupled cluster CCSD energy : -113.0009588008750256
Iter. 7: Coupled cluster CCSD energy : -113.0006575292910753
Iter. 8: Coupled cluster CCSD energy : -113.0006370847889059
Iter. 9: Coupled cluster CCSD energy : -113.0006263169091625
Iter. 10: Coupled cluster CCSD energy : -113.0006305877488870
Iter. 11: Coupled cluster CCSD energy : -113.0006253011199533
Iter. 12: Coupled cluster CCSD energy : -113.0006255747024824
Iter. 13: Coupled cluster CCSD energy : -113.0006251332931413
Iter. 14: Coupled cluster CCSD energy : -113.0006250229566831
Iter. 15: Coupled cluster CCSD energy : -113.0006249595359265
Iter. 16: Coupled cluster CCSD energy : -113.0006249986590063
Iter. 17: Coupled cluster CCSD energy : -113.0006249930244451
CCSD energy converged to within 0.10D-07 is -113.000624993024
Final 2-norm of the CC vector function: 7.24120507D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5659948552
Total RSTAR energy: -113.0775626082
Total CCSD energy: -113.0006249930
+--------------------------------------------+
! 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: 27462
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 0.1558283776 4.2403058538
2 0.2703150907 7.3556477903
3 0.5000350499 13.6066458604
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.844796615421700
@@ 1 2 -112.730309902343052
@@ 1 3 -112.500589943155134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6774 %
Double Excitation Contribution : 8.3226 %
||T1||/||T2|| : 3.3189
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 | 136 | | -0.666848 |
| 3 3 | 1 1 | 151 | | 0.666848 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.142497 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.142497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.191497
Printed all double excitations greater than 0.057698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2461 %
Double Excitation Contribution : 8.7539 %
||T1||/||T2|| : 3.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.364638 |
| 1 1 | 3 5 | 111 | | 0.246451 |
| 2 2 | 1 1 | 136 | | 0.586324 |
| 3 3 | 1 1 | 151 | | 0.586324 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.122450 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.125197 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.122450 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.076882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191046
Printed all double excitations greater than 0.059174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2899 %
Double Excitation Contribution : 12.7101 %
||T1||/||T2|| : 2.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.235318 |
| 1 1 | 1 5 | 109 | | 0.781612 |
| 1 1 | 2 5 | 110 | | 0.214916 |
| 2 2 | 1 1 | 136 | | -0.227959 |
| 3 3 | 1 1 | 151 | | -0.227959 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.095138 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.095138 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.075958 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.075958 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.075065 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.078419 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.075065 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.078419 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.077971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.186858
Printed all double excitations greater than 0.071302
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.1044171013 2.8413338624
2 0.1314610609 3.5772374359
3 0.3468413653 9.4380336522
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.896207891693422
@@ 1 2 -112.869163932158344
@@ 1 3 -112.653783627682458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.8390 % / 0.7905 %
||T1||/||T2|| : 7.7698
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 | 136 | | 0.686882 |
| 3 3 | 1 1 | 151 | | 0.686882 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.066394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9109 %
Double Excitation Contribution (+/-): 0.2590 % / 1.8301 %
||T1||/||T2|| : 6.8460
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 | 136 | | 0.688282 |
| 3 3 | 1 1 | 151 | | -0.688282 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.094791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4870 %
Double Excitation Contribution (+/-): 0.2816 % / 1.2314 %
||T1||/||T2|| : 8.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.876596 |
| 1 1 | 3 5 | 111 | | 0.440666 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038654 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024601
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.1900606590 5.1718136145
2 0.3708157339 10.0904094062
3 0.4101275712 11.1601389143
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.810564334051847
@@ 2 2 -112.629809259127256
@@ 2 3 -112.590497421851268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5155 %
Double Excitation Contribution : 6.4845 %
||T1||/||T2|| : 3.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.947973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089743 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064784 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.055465 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.071944 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.058510 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.095835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193407
Printed all double excitations greater than 0.050929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4755 %
Double Excitation Contribution : 11.5245 %
||T1||/||T2|| : 2.7708
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 | 76 | | 0.829818 |
| 1 2 | 3 1 | 78 | | 0.344161 |
| 2 1 | 1 4 | 46 | | -0.257705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100815 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.137034 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.149087 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.084326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.188123
Printed all double excitations greater than 0.067896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2882 %
Double Excitation Contribution : 35.7118 %
||T1||/||T2|| : 1.3417
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 | 76 | | 0.351151 |
| 1 2 | 3 1 | 78 | | 0.166910 |
| 2 1 | 1 4 | 46 | | 0.680710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.177101 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170279 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.370114 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.251765 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.151641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.160360
Printed all double excitations greater than 0.119519
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1408193043 3.8318881948
2 0.3187583831 8.6738568323
3 0.3428753359 9.3301125016
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.859805688677838
@@ 2 2 -112.681866609936719
@@ 2 3 -112.657749657112973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5480 %
Double Excitation Contribution (+/-): 0.2421 % / 1.2100 %
||T1||/||T2|| : 8.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.959382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.025378 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039673 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.042600 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.024270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3922 %
Double Excitation Contribution (+/-): 0.3421 % / 3.2657 %
||T1||/||T2|| : 5.1689
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 | 76 | | -0.506282 |
| 1 2 | 3 1 | 78 | | -0.244717 |
| 2 1 | 1 4 | 46 | | -0.770634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043716 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.039733 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.083510 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.045428 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.076106 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.059975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6545 %
Double Excitation Contribution (+/-): 0.3146 % / 3.0309 %
||T1||/||T2|| : 5.3750
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 | 76 | | 0.788048 |
| 1 2 | 3 1 | 78 | | 0.353120 |
| 2 1 | 1 4 | 46 | | -0.436631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052895 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.053293 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.063196 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.042092 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.062441 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.047160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036581
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.1900606590 5.1718136145
2 0.3708157339 10.0904094062
3 0.4101275712 11.1601389143
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.810564334051861
@@ 3 2 -112.629809259127256
@@ 3 3 -112.590497421851282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5155 %
Double Excitation Contribution : 6.4845 %
||T1||/||T2|| : 3.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.947973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064784 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089743 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095835 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.071944 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.058510 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.055465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193407
Printed all double excitations greater than 0.050929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4755 %
Double Excitation Contribution : 11.5245 %
||T1||/||T2|| : 2.7708
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 | 82 | | 0.829818 |
| 1 3 | 3 1 | 84 | | 0.344161 |
| 3 1 | 1 4 | 46 | | -0.257705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100815 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.137034 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.084326 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.149087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.188123
Printed all double excitations greater than 0.067896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2882 %
Double Excitation Contribution : 35.7118 %
||T1||/||T2|| : 1.3417
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 | 82 | | 0.351151 |
| 1 3 | 3 1 | 84 | | 0.166910 |
| 3 1 | 1 4 | 46 | | 0.680710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.177101 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.370114 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170279 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.251765 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.151641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.160360
Printed all double excitations greater than 0.119519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1408193043 3.8318881948
2 0.3187583831 8.6738568323
3 0.3428753359 9.3301125015
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.859805688677511
@@ 3 2 -112.681866609939831
@@ 3 3 -112.657749657115687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5480 %
Double Excitation Contribution (+/-): 0.2421 % / 1.2100 %
||T1||/||T2|| : 8.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.959382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039673 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.042600 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.025378 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.024270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3922 %
Double Excitation Contribution (+/-): 0.3421 % / 3.2657 %
||T1||/||T2|| : 5.1689
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 | 82 | | -0.506282 |
| 1 3 | 3 1 | 84 | | -0.244717 |
| 3 1 | 1 4 | 46 | | -0.770634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043716 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.045428 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.083510 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.039733 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.076106 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.059975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6545 %
Double Excitation Contribution (+/-): 0.3146 % / 3.0309 %
||T1||/||T2|| : 5.3750
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 | 82 | | 0.788048 |
| 1 3 | 3 1 | 84 | | 0.353120 |
| 3 1 | 1 4 | 46 | | -0.436631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052895 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.042092 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.063196 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.053293 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.062441 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.047160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036581
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.1527212351 4.1557562055
2 0.1558288134 4.2403177137
3 0.5241072292 14.2616831816
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.847903757916399
@@ 4 2 -112.844796179577969
@@ 4 3 -112.476517763803230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9185 %
Double Excitation Contribution : 9.0815 %
||T1||/||T2|| : 3.1641
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 | 46 | | -0.664045 |
| 3 2 | 1 1 | 31 | | 0.664045 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.117505 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.117505 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.117505 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.117505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9275 %
Double Excitation Contribution : 12.0725 %
||T1||/||T2|| : 2.6988
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 | 46 | | 0.653068 |
| 3 2 | 1 1 | 31 | | 0.653068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.132926 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.132926 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.146178 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.146178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.187539
Printed all double excitations greater than 0.069491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3625 %
Double Excitation Contribution : 98.6375 %
||T1||/||T2|| : 0.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.110755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.904971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.023345
Printed all double excitations greater than 0.198633
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.1314606828 3.5772271476
2 0.1465206443 3.9870295468
3 0.4794869708 13.0475041873
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.869164310244045
@@ 4 2 -112.854104348721052
@@ 4 3 -112.521138022182313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9108 %
Double Excitation Contribution (+/-): 0.2589 % / 1.8303 %
||T1||/||T2|| : 6.8458
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 | 46 | | 0.688263 |
| 3 2 | 1 1 | 31 | | 0.688296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041619 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041615 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053170 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1456 %
Double Excitation Contribution (+/-): 0.2442 % / 2.6102 %
||T1||/||T2|| : 5.8339
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 | 46 | | 0.686517 |
| 3 2 | 1 1 | 31 | | -0.686523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.049664 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049663 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.068478 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.068477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3068 %
Double Excitation Contribution (+/-): 7.3434 % / 92.3498 %
||T1||/||T2|| : 0.0555
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 | 46 | | 0.038446 |
| 3 2 | 1 1 | 31 | | -0.038454 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.250032 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.864153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9012
Printed all single excitations greater than 0.011078
Printed all double excitations greater than 0.199693
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.0006249930244451
Iter. 1: Coupled cluster CC3 energy : -113.0582712224780693
Iter. 2: Coupled cluster CC3 energy : -113.0500638175113721
Iter. 3: Coupled cluster CC3 energy : -113.0544404359000055
Iter. 4: Coupled cluster CC3 energy : -113.0566635407369631
Iter. 5: Coupled cluster CC3 energy : -113.0565335384917063
Iter. 6: Coupled cluster CC3 energy : -113.0566620665085509
Iter. 7: Coupled cluster CC3 energy : -113.0566874967842637
Iter. 8: Coupled cluster CC3 energy : -113.0566915708289457
Iter. 9: Coupled cluster CC3 energy : -113.0566914146101425
Iter. 10: Coupled cluster CC3 energy : -113.0566914433406822
Iter. 11: Coupled cluster CC3 energy : -113.0566917410800016
Iter. 12: Coupled cluster CC3 energy : -113.0566921680477321
Iter. 13: Coupled cluster CC3 energy : -113.0566922039474775
Iter. 14: Coupled cluster CC3 energy : -113.0566922750914642
Iter. 15: Coupled cluster CC3 energy : -113.0566922779578505
CC3 energy converged to within 0.10D-07 is -113.056692277958
Final 2-norm of the CC vector function: 7.80647547D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5659948552
Total RSTAR energy: -113.0006249930
Total CC3 energy: -113.0566922780
+--------------------------------------------+
! 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: 27462
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= 0.500035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1714142777 4.6644197695
2 0.2818852190 7.6704869986
3 0.3908962000 10.6368266853
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.885278000258580
@@ 1 2 -112.774807058910724
@@ 1 3 -112.665796077924128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3682 %
Double Excitation Contribution : 14.6318 %
||T1||/||T2|| : 2.4155
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 | 136 | | -0.643102 |
| 3 3 | 1 1 | 151 | | 0.643102 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.208109 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.092042 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.208109 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.092042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.184790
Printed all double excitations greater than 0.076503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7624 %
Double Excitation Contribution : 39.2376 %
||T1||/||T2|| : 1.2444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.383581 |
| 1 1 | 3 5 | 111 | | 0.239167 |
| 2 2 | 1 1 | 136 | | 0.423301 |
| 3 3 | 1 1 | 151 | | 0.423301 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.256913 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.408766 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.256913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.155901
Printed all double excitations greater than 0.125280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6072 %
Double Excitation Contribution : 80.3928 %
||T1||/||T2|| : 0.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.333041 |
| 1 1 | 3 5 | 111 | | -0.136192 |
| 2 2 | 2 1 | 137 | | -0.159433 |
| 3 3 | 2 1 | 152 | | -0.159433 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.626904 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.450212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8809
Printed all single excitations greater than 0.088560
Printed all double excitations greater than 0.179324
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= 0.390896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172914 4.705236
2 0.275772 7.504143
3 0.426834 11.614747
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= 0.426834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172451 4.692630
2 0.277023 7.538182
3 0.418216 11.380226
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= 0.418216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172565 4.695728
2 0.276679 7.528816
3 0.420503 11.442456
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= 0.420503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172535 4.694915
2 0.276767 7.531201
3 0.419908 11.426273
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= 0.419908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172539 4.695013
2 0.276744 7.530584
3 0.420063 11.430502
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= 0.420063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172538 4.694988
2 0.276748 7.530699
3 0.420026 11.429493
Converged root to diff. 0.000037 for root 3 in 7 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.636666133687285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1818 %
Double Excitation Contribution : 13.8182 %
||T1||/||T2|| : 2.4974
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 | 136 | | -0.646297 |
| 3 3 | 1 1 | 151 | | 0.646297 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.200054 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.088456 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.200054 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.088456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.185668
Printed all double excitations greater than 0.074346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3784 %
Double Excitation Contribution : 29.6216 %
||T1||/||T2|| : 1.5414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.379153 |
| 1 1 | 3 5 | 111 | | 0.242367 |
| 2 2 | 1 1 | 136 | | 0.480143 |
| 3 3 | 1 1 | 151 | | 0.480143 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.230565 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.324998 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.230565 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.112771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.167784
Printed all double excitations greater than 0.108851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7395 %
Double Excitation Contribution : 79.2605 %
||T1||/||T2|| : 0.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.396341 |
| 1 1 | 3 5 | 111 | | -0.129756 |
| 2 2 | 2 1 | 137 | | -0.113747 |
| 3 3 | 2 1 | 152 | | -0.113747 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.388082 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.692848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
Printed all single excitations greater than 0.091081
Printed all double excitations greater than 0.178057
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= 0.276748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174231 4.741075
2 0.273825 7.451161
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= 0.273825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174264 4.741969
2 0.273800 7.450490
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.782891782238224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2806 %
Double Excitation Contribution : 12.7194 %
||T1||/||T2|| : 2.6195
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 | 136 | | -0.650585 |
| 3 3 | 1 1 | 151 | | 0.650585 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.188839 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.083225 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.188839 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.083225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.186848
Printed all double excitations greater than 0.071328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0529 %
Double Excitation Contribution : 21.9471 %
||T1||/||T2|| : 1.8858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.371434 |
| 1 1 | 3 5 | 111 | | 0.242271 |
| 2 2 | 1 1 | 136 | | 0.523286 |
| 3 3 | 1 1 | 151 | | 0.523286 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.201752 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.248402 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.201752 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.125362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.176695
Printed all double excitations greater than 0.093695
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175253 4.768889
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175250 4.768793
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.881442361799870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8369 %
Double Excitation Contribution : 12.1631 %
||T1||/||T2|| : 2.6873
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 | 136 | | -0.652748 |
| 3 3 | 1 1 | 151 | | 0.652748 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.182985 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.080395 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.182985 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.080395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.187443
Printed all double excitations greater than 0.069751
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.346841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1310855263 3.5670186192
2 0.1545708474 4.2060867168
3 0.3431274074 9.3369717153
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.925606751705629
@@ 1 2 -112.902121430536937
@@ 1 3 -112.713564870573606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9840 %
Double Excitation Contribution (+/-): 2.0852 % / 0.9308 %
||T1||/||T2|| : 5.6707
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 | 136 | | 0.681872 |
| 3 3 | 1 1 | 151 | | 0.681872 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.119920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0252 %
Double Excitation Contribution (+/-): 0.2816 % / 3.6931 %
||T1||/||T2|| : 4.9152
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 | 136 | | 0.681459 |
| 3 3 | 1 1 | 151 | | -0.681459 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.153533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9133 %
Double Excitation Contribution (+/-): 0.3570 % / 1.7297 %
||T1||/||T2|| : 6.8500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.882897 |
| 1 1 | 3 5 | 111 | | 0.413216 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047873 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047873 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.031871 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.031871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028891
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= 0.343127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131066 3.566497
2 0.154578 4.206293
3 0.343157 9.337770
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.713535545531286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9949 %
Double Excitation Contribution (+/-): 2.0746 % / 0.9305 %
||T1||/||T2|| : 5.6812
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 | 136 | | 0.681912 |
| 3 3 | 1 1 | 151 | | 0.681912 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.119546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0381 %
Double Excitation Contribution (+/-): 0.2815 % / 3.6804 %
||T1||/||T2|| : 4.9235
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 | 136 | | 0.681507 |
| 3 3 | 1 1 | 151 | | -0.681507 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.153185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195998
Printed all double excitations greater than 0.039809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9133 %
Double Excitation Contribution (+/-): 0.3570 % / 1.7297 %
||T1||/||T2|| : 6.8500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.882897 |
| 1 1 | 3 5 | 111 | | 0.413216 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047873 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047873 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.031871 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.031871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028891
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= 0.154578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130247 3.544193
2 0.154906 4.215213
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= 0.154906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130250 3.544285
2 0.154909 4.215288
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.901783306147777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4104 %
Double Excitation Contribution (+/-): 1.6630 % / 0.9266 %
||T1||/||T2|| : 6.1332
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 | 136 | | 0.683487 |
| 3 3 | 1 1 | 151 | | 0.683487 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.103562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5561 %
Double Excitation Contribution (+/-): 0.2794 % / 3.1645 %
||T1||/||T2|| : 5.2950
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 | 136 | | 0.683496 |
| 3 3 | 1 1 | 151 | | -0.683496 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.137849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037115
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130178 3.542329
Converged root to diff. 0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.926514066056640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4484 %
Double Excitation Contribution (+/-): 1.6256 % / 0.9260 %
||T1||/||T2|| : 6.1798
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 | 136 | | 0.683631 |
| 3 3 | 1 1 | 151 | | 0.683631 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.102010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031948
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.410128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972339449 5.3670086547
2 0.3448730905 9.3844741704
3 0.3914921672 10.6530437771
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.859458333030361
@@ 2 2 -112.711819187415827
@@ 2 3 -112.665200110750391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9547 %
Double Excitation Contribution : 10.0453 %
||T1||/||T2|| : 2.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.933095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.131304 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101565 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.074312 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081893 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065343 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.125932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189689
Printed all double excitations greater than 0.063389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6360 %
Double Excitation Contribution : 66.3640 %
||T1||/||T2|| : 0.7119
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 | 76 | | -0.181651 |
| 2 1 | 1 4 | 46 | | 0.529990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.174662 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.289403 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.566279 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.357847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.115993
Printed all double excitations greater than 0.162928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0869 %
Double Excitation Contribution : 19.9131 %
||T1||/||T2|| : 2.0055
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 | 76 | | 0.818454 |
| 1 2 | 3 1 | 78 | | 0.344381 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.090014 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.181586 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.100064 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.178754 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.121431 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.184461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.178983
Printed all double excitations greater than 0.089248
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= 0.391492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197368 5.370669
2 0.345854 9.411157
3 0.391637 10.656975
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= 0.391637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197367 5.370629
2 0.345845 9.410918
3 0.391635 10.656935
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.665057115177973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0657 %
Double Excitation Contribution : 9.9343 %
||T1||/||T2|| : 3.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.933671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.130488 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.100712 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.072893 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081796 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065291 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.124619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0257 %
Double Excitation Contribution : 65.9743 %
||T1||/||T2|| : 0.7182
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 | 76 | | -0.187134 |
| 2 1 | 1 4 | 46 | | 0.531480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.177270 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.285615 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.563533 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.358077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.116663
Printed all double excitations greater than 0.162449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2040 %
Double Excitation Contribution : 19.7960 %
||T1||/||T2|| : 2.0128
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 | 76 | | 0.818801 |
| 1 2 | 3 1 | 78 | | 0.344471 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.093805 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.180529 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.099204 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.175807 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.120621 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.183928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.179113
Printed all double excitations greater than 0.088985
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= 0.345845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197708 5.379909
2 0.348113 9.472626
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= 0.348113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197690 5.379415
2 0.348005 9.469701
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= 0.348005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197691 5.379443
2 0.348011 9.469865
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.708681149563049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3010 %
Double Excitation Contribution : 9.6990 %
||T1||/||T2|| : 3.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.128689 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098871 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.069904 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081582 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065176 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.121817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190054
Printed all double excitations greater than 0.062286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9244 %
Double Excitation Contribution : 65.0756 %
||T1||/||T2|| : 0.7326
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 | 76 | | -0.200278 |
| 2 1 | 1 4 | 46 | | 0.534426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.182772 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.277388 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.557392 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.358039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.118194
Printed all double excitations greater than 0.161339
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198838 5.410662
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198828 5.410397
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.857863858855154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9271 %
Double Excitation Contribution : 9.0729 %
||T1||/||T2|| : 3.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.938066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.123490 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.093676 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.062081 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.080906 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.064807 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.114358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190711
Printed all double excitations greater than 0.060243
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.342875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1471525744 4.0042252398
2 0.3007633742 8.1841877317
3 0.3479668691 9.4686601671
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.909539703545533
@@ 2 2 -112.755928903753997
@@ 2 3 -112.708725408870890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6082 %
Double Excitation Contribution (+/-): 0.4098 % / 1.9820 %
||T1||/||T2|| : 6.3882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.200156 |
| 2 1 | 1 5 | 61 | | 0.948961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.043247 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.062716 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.055064 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040676 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.040591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7002 %
Double Excitation Contribution (+/-): 3.5637 % / 17.7362 %
||T1||/||T2|| : 1.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.808547 |
| 2 1 | 1 5 | 61 | | 0.271321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.170577 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.231736 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.260047 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.141422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.177426
Printed all double excitations greater than 0.092304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3160 %
Double Excitation Contribution (+/-): 3.7144 % / 22.9697 %
||T1||/||T2|| : 1.6576
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 | 76 | | -0.720027 |
| 1 2 | 3 1 | 78 | | -0.326755 |
| 2 1 | 1 4 | 46 | | -0.295760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.104049 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.161097 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.291178 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.288067 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.118774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.171249
Printed all double excitations greater than 0.103313
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= 0.347967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147102 4.002857
2 0.300572 8.178986
3 0.347819 9.464643
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= 0.347819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147103 4.002882
2 0.300574 8.179034
3 0.347821 9.464697
Converged root to diff. -0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.708871043601206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6037 %
Double Excitation Contribution (+/-): 0.4106 % / 1.9857 %
||T1||/||T2|| : 6.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.200321 |
| 2 1 | 1 5 | 61 | | 0.948907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.043312 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.062780 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.055179 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040732 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.040622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6050 %
Double Excitation Contribution (+/-): 3.5943 % / 17.8007 %
||T1||/||T2|| : 1.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.807823 |
| 2 1 | 1 5 | 61 | | 0.272254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.171400 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.232524 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.260447 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.141444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.177319
Printed all double excitations greater than 0.092510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7817 %
Double Excitation Contribution (+/-): 3.7846 % / 23.4337 %
||T1||/||T2|| : 1.6352
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 | 76 | | -0.714952 |
| 1 2 | 3 1 | 78 | | -0.324481 |
| 2 1 | 1 4 | 46 | | -0.301278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.162691 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.295031 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.290860 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.119574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.170624
Printed all double excitations greater than 0.104342
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= 0.300574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147589 4.016096
2 0.302258 8.224854
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= 0.302258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147577 4.015769
2 0.302204 8.223392
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.754488156498695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6471 %
Double Excitation Contribution (+/-): 0.4032 % / 1.9497 %
||T1||/||T2|| : 6.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.198721 |
| 2 1 | 1 5 | 61 | | 0.949398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.042617 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.061985 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.054247 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040144 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.040280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4375 %
Double Excitation Contribution (+/-): 3.3147 % / 17.2479 %
||T1||/||T2|| : 1.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.814110 |
| 2 1 | 1 5 | 61 | | 0.263694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.163784 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.225887 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.256840 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.141058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.178255
Printed all double excitations greater than 0.090692
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149042 4.055652
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149030 4.055322
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.907661928727620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7695 %
Double Excitation Contribution (+/-): 0.3827 % / 1.8478 %
||T1||/||T2|| : 6.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040642 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.059746 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.051563 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.038293 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.039141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029870
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.410128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972339449 5.3670086547
2 0.3448730905 9.3844741704
3 0.3914921672 10.6530437771
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.859458333030361
@@ 3 2 -112.711819187415827
@@ 3 3 -112.665200110750376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9547 %
Double Excitation Contribution : 10.0453 %
||T1||/||T2|| : 2.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.933095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101565 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.131304 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.125932 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081893 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065343 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.074312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189689
Printed all double excitations greater than 0.063389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6360 %
Double Excitation Contribution : 66.3640 %
||T1||/||T2|| : 0.7119
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 | 82 | | -0.181651 |
| 3 1 | 1 4 | 46 | | 0.529990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.174662 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.566279 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.289403 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.357847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.115993
Printed all double excitations greater than 0.162928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0869 %
Double Excitation Contribution : 19.9131 %
||T1||/||T2|| : 2.0055
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 | 82 | | 0.818454 |
| 1 3 | 3 1 | 84 | | 0.344381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.090014 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.100064 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.181586 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.184461 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.178754 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.121431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.178983
Printed all double excitations greater than 0.089248
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= 0.391492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197368 5.370669
2 0.345854 9.411157
3 0.391637 10.656975
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= 0.391637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197367 5.370629
2 0.345845 9.410918
3 0.391635 10.656935
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.665057115177959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0657 %
Double Excitation Contribution : 9.9343 %
||T1||/||T2|| : 3.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.933671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.100712 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.130488 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.124619 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081796 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065291 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.072893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0257 %
Double Excitation Contribution : 65.9743 %
||T1||/||T2|| : 0.7182
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 | 82 | | -0.187134 |
| 3 1 | 1 4 | 46 | | 0.531480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.177270 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.563533 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.285615 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.358077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.116663
Printed all double excitations greater than 0.162449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2040 %
Double Excitation Contribution : 19.7960 %
||T1||/||T2|| : 2.0128
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 | 82 | | 0.818801 |
| 1 3 | 3 1 | 84 | | 0.344471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.093805 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.099204 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.180529 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.183928 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.175807 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.120621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.179113
Printed all double excitations greater than 0.088985
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= 0.345845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197708 5.379909
2 0.348113 9.472626
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= 0.348113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197690 5.379415
2 0.348005 9.469701
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= 0.348005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197691 5.379443
2 0.348011 9.469865
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.708681149563049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3010 %
Double Excitation Contribution : 9.6990 %
||T1||/||T2|| : 3.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098871 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.128689 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.121817 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081582 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065176 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.069904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190054
Printed all double excitations greater than 0.062286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9244 %
Double Excitation Contribution : 65.0756 %
||T1||/||T2|| : 0.7326
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 | 82 | | -0.200278 |
| 3 1 | 1 4 | 46 | | 0.534426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.182772 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.557392 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.277388 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.358039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.118194
Printed all double excitations greater than 0.161339
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198838 5.410662
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198828 5.410397
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.857863858855154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9271 %
Double Excitation Contribution : 9.0729 %
||T1||/||T2|| : 3.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.938066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.093676 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.123490 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.114358 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.080906 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.064807 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.062081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190711
Printed all double excitations greater than 0.060243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.342875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1471525744 4.0042252398
2 0.3007633742 8.1841877317
3 0.3479668691 9.4686601671
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.909539703545519
@@ 3 2 -112.755928903753897
@@ 3 3 -112.708725408870805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6082 %
Double Excitation Contribution (+/-): 0.4098 % / 1.9820 %
||T1||/||T2|| : 6.3882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.200156 |
| 3 1 | 1 5 | 61 | | 0.948961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.062716 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.055064 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040676 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.043247 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.040591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7002 %
Double Excitation Contribution (+/-): 3.5637 % / 17.7362 %
||T1||/||T2|| : 1.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.808547 |
| 3 1 | 1 5 | 61 | | 0.271321 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.231736 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.170577 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.260047 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.141422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.177426
Printed all double excitations greater than 0.092304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3160 %
Double Excitation Contribution (+/-): 3.7144 % / 22.9697 %
||T1||/||T2|| : 1.6576
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 | 82 | | -0.720027 |
| 1 3 | 3 1 | 84 | | -0.326755 |
| 3 1 | 1 4 | 46 | | -0.295760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.104049 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.291178 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.161097 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.288067 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.118774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.171249
Printed all double excitations greater than 0.103313
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= 0.347967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147102 4.002857
2 0.300572 8.178986
3 0.347819 9.464643
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= 0.347819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147103 4.002882
2 0.300574 8.179034
3 0.347821 9.464697
Converged root to diff. -0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.708871043601192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6037 %
Double Excitation Contribution (+/-): 0.4106 % / 1.9857 %
||T1||/||T2|| : 6.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.200321 |
| 3 1 | 1 5 | 61 | | 0.948907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.062780 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.055179 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040732 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.043312 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.040622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6050 %
Double Excitation Contribution (+/-): 3.5943 % / 17.8007 %
||T1||/||T2|| : 1.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.807823 |
| 3 1 | 1 5 | 61 | | 0.272254 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.232524 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.171400 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.260447 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.141444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.177319
Printed all double excitations greater than 0.092510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7817 %
Double Excitation Contribution (+/-): 3.7846 % / 23.4337 %
||T1||/||T2|| : 1.6352
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 | 82 | | -0.714952 |
| 1 3 | 3 1 | 84 | | -0.324481 |
| 3 1 | 1 4 | 46 | | -0.301278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.295031 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.162691 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.290860 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.119574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.170624
Printed all double excitations greater than 0.104342
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= 0.300574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147589 4.016096
2 0.302258 8.224854
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= 0.302258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147577 4.015769
2 0.302204 8.223392
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.754488156498695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6471 %
Double Excitation Contribution (+/-): 0.4032 % / 1.9497 %
||T1||/||T2|| : 6.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.198721 |
| 3 1 | 1 5 | 61 | | 0.949398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.061985 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.054247 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040144 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.042617 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.040280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4375 %
Double Excitation Contribution (+/-): 3.3147 % / 17.2479 %
||T1||/||T2|| : 1.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.814110 |
| 3 1 | 1 5 | 61 | | 0.263694 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.225887 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.163784 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.256840 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.141058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.178255
Printed all double excitations greater than 0.090692
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149042 4.055652
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149030 4.055322
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.907661928727620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7695 %
Double Excitation Contribution (+/-): 0.3827 % / 1.8478 %
||T1||/||T2|| : 6.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.059746 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.051563 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.038293 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040642 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.039141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029870
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.524107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1694003698 4.6096185486
2 0.1710352723 4.6541065073
3 0.4284094583 11.6576143688
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.887291908135126
@@ 4 2 -112.885657005684408
@@ 4 3 -112.628282819665159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7632 %
Double Excitation Contribution : 19.2368 %
||T1||/||T2|| : 2.0490
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 | 46 | | -0.625368 |
| 3 2 | 1 1 | 31 | | 0.625368 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.188745 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.188745 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.188745 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.188745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.179737
Printed all double excitations greater than 0.087720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9339 %
Double Excitation Contribution : 22.0661 %
||T1||/||T2|| : 1.8793
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 | 46 | | 0.614415 |
| 3 2 | 1 1 | 31 | | 0.614415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.195369 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.195369 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.208306 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.208306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.176560
Printed all double excitations greater than 0.093949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0305 %
Double Excitation Contribution : 98.9695 %
||T1||/||T2|| : 0.1020
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 | 46 | | 0.045746 |
| 3 2 | 1 1 | 31 | | 0.045746 |
| 4 1 | 1 5 | 25 | | -0.072536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.924776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.020303
Printed all double excitations greater than 0.198967
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= 0.428409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170291 4.633866
2 0.172430 4.692069
3 0.434430 11.821446
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= 0.434430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170235 4.632321
2 0.172349 4.689852
3 0.434077 11.811839
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= 0.434077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170241 4.632501
2 0.172356 4.690053
3 0.434098 11.812405
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.622594385041566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3578 %
Double Excitation Contribution : 17.6422 %
||T1||/||T2|| : 2.1606
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 | 46 | | -0.631671 |
| 3 2 | 1 1 | 31 | | 0.631671 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.178831 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.178831 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.178831 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.178831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.181502
Printed all double excitations greater than 0.084005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4003 %
Double Excitation Contribution : 20.5997 %
||T1||/||T2|| : 1.9633
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 | 46 | | 0.620325 |
| 3 2 | 1 1 | 31 | | 0.620325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.186806 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.186806 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.200030 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.200030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.178214
Printed all double excitations greater than 0.090774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9698 %
Double Excitation Contribution : 99.0302 %
||T1||/||T2|| : 0.0990
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 | 46 | | 0.040697 |
| 3 2 | 1 1 | 31 | | 0.040697 |
| 4 1 | 1 5 | 25 | | -0.074726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.926702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.019696
Printed all double excitations greater than 0.199028
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= 0.172356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172242 4.686944
2 0.175270 4.769335
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= 0.175270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172221 4.686364
2 0.175242 4.768584
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.881450017560027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1811 %
Double Excitation Contribution : 14.8189 %
||T1||/||T2|| : 2.3975
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 | 46 | | -0.642686 |
| 3 2 | 1 1 | 31 | | 0.642686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.160059 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.160059 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.160059 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.160059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.184587
Printed all double excitations greater than 0.076991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1196 %
Double Excitation Contribution : 17.8804 %
||T1||/||T2|| : 2.1431
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 | 46 | | 0.631146 |
| 3 2 | 1 1 | 31 | | 0.631146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.170184 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.170184 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.183761 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.183761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.181240
Printed all double excitations greater than 0.084570
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172245 4.687012
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.884447752632951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2019 %
Double Excitation Contribution : 14.7981 %
||T1||/||T2|| : 2.3995
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 | 46 | | -0.642766 |
| 3 2 | 1 1 | 31 | | 0.642766 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.159920 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.159920 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.159920 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.184610
Printed all double excitations greater than 0.076936
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.479487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545120796 4.2044875618
2 0.1646587922 4.4805936574
3 0.3840141517 10.4495566242
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.902180198403272
@@ 4 2 -112.892033485785021
@@ 4 3 -112.672678126248172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4076 %
Double Excitation Contribution (+/-): 0.2820 % / 4.3103 %
||T1||/||T2|| : 4.5580
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 | 46 | | 0.679081 |
| 3 2 | 1 1 | 31 | | 0.679082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.076426 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.076425 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.093916 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.093917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195354
Printed all double excitations greater than 0.042860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3016 %
Double Excitation Contribution (+/-): 0.2870 % / 5.4114 %
||T1||/||T2|| : 4.0680
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 | 46 | | 0.676006 |
| 3 2 | 1 1 | 31 | | -0.676005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.083255 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.083255 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.107067 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.107067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9252 %
Double Excitation Contribution (+/-): 6.4138 % / 92.6610 %
||T1||/||T2|| : 0.0966
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 | 46 | | 0.067317 |
| 3 2 | 1 1 | 31 | | -0.067317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.233928 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.887577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.019238
Printed all double excitations greater than 0.199073
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= 0.384014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154539 4.205229
2 0.165441 4.501884
3 0.389841 10.608125
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= 0.389841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154527 4.204897
2 0.165391 4.500521
3 0.389507 10.599017
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= 0.389507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154528 4.204922
2 0.165388 4.500424
3 0.389526 10.599544
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.667166205831109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8586 %
Double Excitation Contribution (+/-): 0.2821 % / 3.8593 %
||T1||/||T2|| : 4.8111
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 | 46 | | 0.680818 |
| 3 2 | 1 1 | 31 | | 0.680818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.070405 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.070405 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.087803 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.087803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7740 %
Double Excitation Contribution (+/-): 0.2840 % / 4.9420 %
||T1||/||T2|| : 4.2586
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 | 46 | | 0.677844 |
| 3 2 | 1 1 | 31 | | -0.677844 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.077584 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.077584 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.101607 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.101607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8318 %
Double Excitation Contribution (+/-): 6.5344 % / 92.6338 %
||T1||/||T2|| : 0.0916
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 | 46 | | 0.063810 |
| 3 2 | 1 1 | 31 | | -0.063810 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.236298 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.887156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.018240
Printed all double excitations greater than 0.199167
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= 0.165388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154885 4.214632
2 0.166973 4.543559
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= 0.166973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154876 4.214382
2 0.166963 4.543297
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.889729189976535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5306 %
Double Excitation Contribution (+/-): 0.2797 % / 3.1897 %
||T1||/||T2|| : 5.2748
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 | 46 | | 0.683401 |
| 3 2 | 1 1 | 31 | | 0.683401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060771 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060771 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.077849 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.077849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5166 %
Double Excitation Contribution (+/-): 0.2774 % / 4.2060 %
||T1||/||T2|| : 4.6157
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 | 46 | | 0.680725 |
| 3 2 | 1 1 | 31 | | -0.680725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.068240 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.068240 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.092288 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.092288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042348
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154900 4.215047
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.901792146524812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5551 %
Double Excitation Contribution (+/-): 0.2794 % / 3.1655 %
||T1||/||T2|| : 5.2942
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 | 46 | | 0.683491 |
| 3 2 | 1 1 | 31 | | 0.683491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060390 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060390 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.077481 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.077481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037121
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5659948552
Total MP2 energy: -113.0187474003
Total CC2 energy: -113.0775626082
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2102562 | 5.72136 | 46145.897 | 92.07 |
| ^1A1 | 2 | 0.2466855 | 6.71265 | 54141.199 | 86.41 |
| ^1A1 | 3 | 0.4734428 | 12.88304 | 103908.692 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1504753 | 4.09464 | 33025.518 | 97.87 |
| ^3A1 | 2 | 0.1769934 | 4.81624 | 38845.566 | 97.46 |
| ^3A1 | 3 | 0.3695620 | 10.05629 | 81109.479 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2164526 | 5.88997 | 47505.844 | 92.58 |
| ^1B1 | 2 | 0.4176970 | 11.36611 | 91673.895 | 91.30 |
| ^1B1 | 3 | 0.4427300 | 12.04730 | 97168.008 | 88.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1704357 | 4.63779 | 37406.307 | 98.30 |
| ^3B1 | 2 | 0.3420847 | 9.30860 | 75078.919 | 96.69 |
| ^3B1 | 3 | 0.3930845 | 10.69637 | 86272.086 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2164526 | 5.88997 | 47505.844 | 92.58 |
| ^1B2 | 2 | 0.4176970 | 11.36611 | 91673.895 | 91.30 |
| ^1B2 | 3 | 0.4427300 | 12.04730 | 97168.008 | 88.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1704357 | 4.63779 | 37406.307 | 98.30 |
| ^3B2 | 2 | 0.3420847 | 9.30860 | 75078.921 | 96.69 |
| ^3B2 | 3 | 0.3930845 | 10.69637 | 86272.084 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1989946 | 5.41492 | 43674.256 | 90.40 |
| ^1A2 | 2 | 0.2102588 | 5.72143 | 46146.469 | 88.63 |
| ^1A2 | 3 | 0.5995760 | 16.31529 | 131591.714 | 86.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1769920 | 4.81620 | 38845.248 | 97.46 |
| ^3A2 | 2 | 0.1969373 | 5.35894 | 43222.744 | 96.87 |
| ^3A2 | 3 | 0.6012007 | 16.35950 | 131948.309 | 95.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8673064299
2 ^1A1 -112.8308771506
3 ^1A1 -112.6041197676
1 ^3A1 -112.9270872771
2 ^3A1 -112.9005691833
3 ^3A1 -112.7080006252
1 ^1B1 -112.8611100557
2 ^1B1 -112.6598656035
3 ^1B1 -112.6348325853
1 ^3B1 -112.9071269300
2 ^3B1 -112.7354778799
3 ^3B1 -112.6844780597
1 ^1B2 -112.8611100557
2 ^1B2 -112.6598656035
3 ^1B2 -112.6348325853
1 ^3B2 -112.9071269297
2 ^3B2 -112.7354778703
3 ^3B2 -112.6844780675
1 ^1A2 -112.8785680532
2 ^1A2 -112.8673038229
3 ^1A2 -112.4779866364
1 ^3A2 -112.9005706319
2 ^3A2 -112.8806252933
3 ^3A2 -112.4763618703
Total SCF energy: -112.5659948552
Total RSTAR energy: -113.0775626082
Total CCSD energy: -113.0006249930
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1558284 | 4.24031 | 34200.375 | 91.68 |
| ^1A1 | 2 | 0.2703151 | 7.35565 | 59327.304 | 91.25 |
| ^1A1 | 3 | 0.5000350 | 13.60665 | 109745.007 | 87.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1044171 | 2.84133 | 22916.905 | 98.37 |
| ^3A1 | 2 | 0.1314611 | 3.57724 | 28852.368 | 97.91 |
| ^3A1 | 3 | 0.3468414 | 9.43803 | 76122.880 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1900607 | 5.17181 | 41713.493 | 93.52 |
| ^1B1 | 2 | 0.3708157 | 10.09041 | 81384.646 | 88.48 |
| ^1B1 | 3 | 0.4101276 | 11.16014 | 90012.597 | 64.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1408193 | 3.83189 | 30906.265 | 98.55 |
| ^3B1 | 2 | 0.3187584 | 8.67386 | 69959.378 | 96.39 |
| ^3B1 | 3 | 0.3428753 | 9.33011 | 75252.437 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1900607 | 5.17181 | 41713.493 | 93.52 |
| ^1B2 | 2 | 0.3708157 | 10.09041 | 81384.646 | 88.48 |
| ^1B2 | 3 | 0.4101276 | 11.16014 | 90012.597 | 64.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1408193 | 3.83189 | 30906.265 | 98.55 |
| ^3B2 | 2 | 0.3187584 | 8.67386 | 69959.378 | 96.39 |
| ^3B2 | 3 | 0.3428753 | 9.33011 | 75252.437 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1527212 | 4.15576 | 33518.436 | 90.92 |
| ^1A2 | 2 | 0.1558288 | 4.24032 | 34200.471 | 87.93 |
| ^1A2 | 3 | 0.5241072 | 14.26168 | 115028.240 | 1.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1314607 | 3.57723 | 28852.285 | 97.91 |
| ^3A2 | 2 | 0.1465206 | 3.98703 | 32157.564 | 97.15 |
| ^3A2 | 3 | 0.4794870 | 13.04750 | 105235.225 | 0.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8447966154
2 ^1A1 -112.7303099023
3 ^1A1 -112.5005899432
1 ^3A1 -112.8962078917
2 ^3A1 -112.8691639322
3 ^3A1 -112.6537836277
1 ^1B1 -112.8105643341
2 ^1B1 -112.6298092591
3 ^1B1 -112.5904974219
1 ^3B1 -112.8598056887
2 ^3B1 -112.6818666099
3 ^3B1 -112.6577496571
1 ^1B2 -112.8105643341
2 ^1B2 -112.6298092591
3 ^1B2 -112.5904974219
1 ^3B2 -112.8598056887
2 ^3B2 -112.6818666099
3 ^3B2 -112.6577496571
1 ^1A2 -112.8479037579
2 ^1A2 -112.8447961796
3 ^1A2 -112.4765177638
1 ^3A2 -112.8691643102
2 ^3A2 -112.8541043487
3 ^3A2 -112.5211380222
Total SCF energy: -112.5659948552
Total RSTAR energy: -113.0006249930
Total CC3 energy: -113.0566922780
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1752499 | 4.76879 | 38462.910 | 87.84 |
| ^1A1 | 2 | 0.2738005 | 7.45049 | 60092.262 | 78.05 |
| ^1A1 | 3 | 0.4200261 | 11.42949 | 92185.082 | 20.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1301782 | 3.54233 | 28570.815 | 97.45 |
| ^3A1 | 2 | 0.1549090 | 4.21529 | 33998.589 | 96.56 |
| ^3A1 | 3 | 0.3431567 | 9.33777 | 75314.197 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1988284 | 5.41040 | 43637.794 | 90.93 |
| ^1B1 | 2 | 0.3480111 | 9.46986 | 76379.613 | 34.92 |
| ^1B1 | 3 | 0.3916352 | 10.65693 | 85953.982 | 80.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1490303 | 4.05532 | 32708.381 | 97.77 |
| ^3B1 | 2 | 0.3022041 | 8.22339 | 66326.138 | 79.44 |
| ^3B1 | 3 | 0.3478212 | 9.46470 | 76337.936 | 72.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1988284 | 5.41040 | 43637.794 | 90.93 |
| ^1B2 | 2 | 0.3480111 | 9.46986 | 76379.613 | 34.92 |
| ^1B2 | 3 | 0.3916352 | 10.65693 | 85953.982 | 80.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1490303 | 4.05532 | 32708.381 | 97.77 |
| ^3B2 | 2 | 0.3022041 | 8.22339 | 66326.138 | 79.44 |
| ^3B2 | 3 | 0.3478212 | 9.46470 | 76337.936 | 72.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1722445 | 4.68701 | 37803.303 | 85.20 |
| ^1A2 | 2 | 0.1752423 | 4.76858 | 38461.230 | 82.12 |
| ^1A2 | 3 | 0.4340979 | 11.81240 | 95273.474 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1549001 | 4.21505 | 33996.649 | 96.56 |
| ^3A2 | 2 | 0.1669631 | 4.54330 | 36644.162 | 95.52 |
| ^3A2 | 3 | 0.3895261 | 10.59954 | 85491.090 | 0.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8814423618
2 ^1A1 -112.7828917822
3 ^1A1 -112.6366661337
1 ^3A1 -112.9265140661
2 ^3A1 -112.9017833061
3 ^3A1 -112.7135355455
1 ^1B1 -112.8578638589
2 ^1B1 -112.7086811496
3 ^1B1 -112.6650571152
1 ^3B1 -112.9076619287
2 ^3B1 -112.7544881565
3 ^3B1 -112.7088710436
1 ^1B2 -112.8578638589
2 ^1B2 -112.7086811496
3 ^1B2 -112.6650571152
1 ^3B2 -112.9076619287
2 ^3B2 -112.7544881565
3 ^3B2 -112.7088710436
1 ^1A2 -112.8844477526
2 ^1A2 -112.8814500176
3 ^1A2 -112.6225943850
1 ^3A2 -112.9017921465
2 ^3A2 -112.8897291900
3 ^3A2 -112.6671662058
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 44611.480 4480.675
Date and time (Linux) : Wed Oct 9 15:58:16 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 23 minutes 33 seconds
Total wall time used in DALTON: 1 hour 14 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 15:58:16 2019
Host name : nazare062.cluster
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