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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 14:41:42 2019
Host name : nazare065.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 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.77156869 Isotope 1
6 : 0.00000000 0.00000000 -1.02843131 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 -1.0284313062
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.220586 0.000000 1.000000 0.000000
IC 6.220586 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 81242.99 MHz ( 2.709974 cm-1)
@ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210
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 0.62 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.19 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
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
-0.091740
Huckel EWMO eigenvalues for symmetry : 2
-0.756430 -0.266670
Huckel EWMO eigenvalues for symmetry : 3
-0.756430 -0.266670
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:42 2019
Host name : nazare065.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 0.20 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.240848414 3.17D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.999704
@ MULPOP C 0.24; O -0.24;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.666914161 8.23D-01 -4.26D-01 5 1 1 0
Virial theorem: -V/T = 1.979407
@ MULPOP C -0.05; O 0.05;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.690092999 1.83D-01 -2.32D-02 5 1 1 0
Virial theorem: -V/T = 1.989211
@ MULPOP C -0.17; O 0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.692240694 8.61D-02 -2.15D-03 5 1 1 0
Virial theorem: -V/T = 1.987839
@ MULPOP C -0.15; O 0.15;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.692588354 1.66D-02 -3.48D-04 5 1 1 0
Virial theorem: -V/T = 1.988564
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 6 -112.692608465 1.97D-03 -2.01D-05 5 1 1 0
Virial theorem: -V/T = 1.988483
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 7 -112.692608846 1.79D-04 -3.82D-07 5 1 1 0
Virial theorem: -V/T = 1.988495
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 8 -112.692608850 2.88D-05 -3.62D-09 5 1 1 0
Virial theorem: -V/T = 1.988495
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 9 -112.692608850 4.90D-06 -9.98D-11 5 1 1 0
Virial theorem: -V/T = 1.988495
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 10 -112.692608850 9.07D-07 -1.96D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.692608849986 9.07D-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 -20.65214594 -11.28199361 -1.64647097 -0.81895206 -0.52808575
0.26492399 0.34180062 0.65253508 0.82213690 0.95788929
1.10205685 1.25865010 1.81862329 1.82103783 2.34053332
2.78557023 3.06072195 3.23140390 3.30250370 3.52521049
3.94713056 5.50293703 5.87001694 6.23662177 6.76439893
2 B1 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771
1.85284690 2.27237826 2.92954033 3.31739544 3.47085965
3.89687507 4.48623759 5.54768375 6.92632241 7.40863710
7.83743772
3 B2 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771
1.85284690 2.27237826 2.92954033 3.31739544 3.47085965
3.89687507 4.48623759 5.54768375 6.92632241 7.40863710
7.83743772
4 A2 0.82213690 1.81862329 3.23140390 3.30250370 6.23662177
6.76439893
E(LUMO) : 0.19958253 au (symmetry 3)
- E(HOMO) : -0.52808575 au (symmetry 1)
------------------------------------------
gap : 0.72766829 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.372 0.075
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.692608849986
@ Nuclear repulsion: 26.666666666667
@ Electronic energy: -139.359275516653
@ Final gradient norm: 0.000000907133
Date and time (Linux) : Wed Oct 9 14:41:42 2019
Host name : nazare065.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 0.9981 -0.0455 -0.0149 0.0106 0.1228 -0.0016
2 C :s 0.0015 0.0012 0.4556 0.4218 0.6564 0.2900 0.3286
3 C :s 0.0005 0.0066 -0.0086 0.0006 -0.0147 -0.3313 0.7726
4 C :s 0.0010 -0.0046 -0.1380 -0.1684 0.2591 3.6309 -2.5022
5 C :pz 0.0013 0.0150 0.4694 0.3192 -0.7247 0.1151 -0.2780
6 C :pz -0.0006 -0.0084 -0.1128 -0.0732 0.1010 0.3839 -0.3582
7 C :pz 0.0003 -0.0047 -0.1483 -0.1301 0.1308 1.7097 1.4812
8 C :dxx -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058
9 C :dyy -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058
10 C :dzz -0.0003 0.0020 0.0226 0.0140 -0.0127 -0.0356 0.0644
11 C :dxx 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129
12 C :dyy 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129
13 C :dzz -0.0002 0.0018 0.0125 0.0070 -0.0128 -0.1345 0.7029
14 C :fxxz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238
15 C :fyyz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238
16 C :fzzz -0.0001 0.0008 0.0063 0.0035 -0.0040 0.0076 0.0278
17 O :s 0.9953 -0.0037 -0.0350 -0.0178 0.0079 -0.0257 0.0258
18 O :s -0.0136 -0.0052 0.7435 -0.5021 -0.1142 -0.3511 -0.0108
19 O :s 0.0071 0.0005 -0.0127 -0.0096 0.0032 0.2127 0.0738
20 O :s -0.0036 0.0007 -0.1508 -0.1200 -0.0383 -3.5045 -1.4957
21 O :pz -0.0056 -0.0048 -0.3541 -0.8562 0.2605 -0.0875 0.1160
22 O :pz 0.0045 0.0064 0.1154 0.1008 -0.0514 0.0875 -0.1777
23 O :pz 0.0027 0.0021 0.1146 0.1045 -0.0236 0.5045 0.2394
24 O :dxx 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069
25 O :dyy 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069
26 O :dzz 0.0016 0.0008 0.0101 0.0075 -0.0043 0.0192 -0.0002
27 O :dxx 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502
28 O :dyy 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502
29 O :dzz 0.0022 -0.0011 -0.0019 -0.0040 0.0021 0.1374 0.1093
Orbital 8 9 10 11 12 13 14
1 C :s -0.3119 0.0000 0.1413 0.2900 -0.3814 -0.0000 0.0175
2 C :s -1.2781 0.0000 0.5171 1.1542 -2.3482 -0.0000 -0.3708
3 C :s -0.6836 -0.0000 -0.5340 0.7697 1.9905 0.0000 0.9030
4 C :s 1.4336 0.0000 2.4410 1.8399 -2.1842 0.0000 0.0789
5 C :pz -0.0637 0.0000 -0.0584 0.2285 0.3463 -0.0000 -1.7526
6 C :pz -0.8473 -0.0000 -0.7065 0.8689 1.1569 0.0000 2.2355
7 C :pz 0.3300 -0.0000 1.5815 1.6187 0.5772 -0.0000 0.3126
8 C :dxx -0.0458 0.0147 -0.0682 0.0497 0.2382 -0.0213 -0.0017
9 C :dyy -0.0458 -0.0147 -0.0682 0.0497 0.2382 0.0213 -0.0017
10 C :dzz -0.0624 -0.0000 -0.0417 0.1633 0.2638 0.0000 0.2975
11 C :dxx -0.4289 -0.4919 -0.6995 0.6549 1.4180 0.2654 0.6340
12 C :dyy -0.4289 0.4919 -0.6995 0.6549 1.4180 -0.2654 0.6340
13 C :dzz -0.4632 -0.0000 0.4506 0.3270 2.0374 -0.0000 -0.3356
14 C :fxxz 0.0343 -0.0152 0.0455 -0.0763 -0.0183 -0.0381 -0.1974
15 C :fyyz 0.0343 0.0152 0.0455 -0.0763 -0.0183 0.0381 -0.1974
16 C :fzzz 0.0641 0.0000 0.1214 -0.0258 0.0045 -0.0000 -0.1918
17 O :s -0.0533 -0.0000 -0.0696 0.2006 -0.0781 0.0000 0.1806
18 O :s -0.0052 -0.0000 0.1073 0.9736 -0.2289 0.0000 0.9457
19 O :s 0.2010 0.0000 0.1321 1.3177 -0.1117 -0.0000 0.6937
20 O :s 0.6451 0.0000 -2.9489 -11.1445 -3.0245 0.0000 -3.7876
21 O :pz 0.1914 0.0000 -0.2882 0.3287 -0.1556 -0.0000 -0.3828
22 O :pz 0.7808 -0.0000 0.3074 -0.3038 0.3401 -0.0000 -0.7304
23 O :pz -2.4138 -0.0000 -0.3750 2.3829 1.2601 -0.0000 2.0071
24 O :dxx 0.0320 -0.0079 0.0201 0.1084 0.0002 0.0054 0.0650
25 O :dyy 0.0320 0.0079 0.0201 0.1084 0.0002 -0.0054 0.0650
26 O :dzz 0.0104 -0.0000 0.0156 0.1010 -0.0237 -0.0000 0.0151
27 O :dxx 0.1505 -0.0330 0.1256 1.0073 -0.0768 -0.5249 0.7040
28 O :dyy 0.1505 0.0330 0.1256 1.0073 -0.0768 0.5249 0.7040
29 O :dzz 0.2386 -0.0000 0.1829 1.0593 -0.1624 -0.0000 -0.0678
30 O :fxxz -0.0450 -0.0020 0.0062 0.0188 -0.0219 0.0021 0.0170
31 O :fyyz -0.0450 0.0020 0.0062 0.0188 -0.0219 -0.0021 0.0170
32 O :fzzz -0.0681 -0.0000 -0.0233 0.0484 -0.0089 -0.0000 0.1011
Orbital 15
1 C :s -0.5915
2 C :s -2.5184
3 C :s -2.1557
4 C :s 0.8100
5 C :pz 0.9490
6 C :pz -5.7325
7 C :pz -0.9329
8 C :dxx -0.2380
9 C :dyy -0.2380
10 C :dzz -0.2005
11 C :dxx -0.6809
12 C :dyy -0.6809
13 C :dzz -1.7104
14 C :fxxz 0.1335
15 C :fyyz 0.1335
16 C :fzzz 0.2340
17 O :s 0.0351
18 O :s 0.0395
19 O :s 0.3177
20 O :s 6.3149
21 O :pz -1.3097
22 O :pz 0.5804
23 O :pz -2.5630
24 O :dxx 0.0247
25 O :dyy 0.0247
26 O :dzz 0.0433
27 O :dxx 0.0986
28 O :dyy 0.0986
29 O :dzz 0.9185
30 O :fxxz -0.0626
31 O :fyyz -0.0626
32 O :fzzz -0.1580
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690
2 C :px -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531
3 C :px -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750
4 C :dxz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227
5 C :dxz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375
6 C :fxxx -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
7 C :fxyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
8 C :fxzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304
9 O :px 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431
10 O :px -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496
11 O :px -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153
12 O :dxz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041
13 O :dxz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650
14 O :fxxx 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
15 O :fxyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
16 O :fxzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746
Orbital 8 9 10 11
1 C :px -0.0000 0.0791 0.0169 -1.0950
2 C :px 0.0000 -0.2917 -1.2987 6.7511
3 C :px 0.0000 0.2453 -0.2029 -0.4408
4 C :dxz 0.0000 -0.6708 -0.3145 -0.0631
5 C :dxz -0.0000 1.0837 -0.1658 0.2643
6 C :fxxx -0.2021 -0.0075 0.2996 -0.9447
7 C :fxyy 0.6063 -0.0075 0.2996 -0.9447
8 C :fxzz -0.0000 0.7246 -0.3194 -0.8658
9 O :px 0.0000 1.1797 3.2816 1.4091
10 O :px 0.0000 -2.4900 -4.5855 -2.1997
11 O :px -0.0000 -0.6548 -0.1059 -0.3657
12 O :dxz 0.0000 0.0552 0.0238 0.0127
13 O :dxz -0.0000 0.1865 -0.2899 0.0177
14 O :fxxx -0.0108 0.1370 0.3369 0.1419
15 O :fxyy 0.0325 0.1370 0.3369 0.1419
16 O :fxzz 0.0000 0.0239 0.4596 0.1326
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690
2 C :py -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531
3 C :py -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750
4 C :dyz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227
5 C :dyz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375
6 C :fxxy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
7 C :fyyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
8 C :fyzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304
9 O :py 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431
10 O :py -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496
11 O :py -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153
12 O :dyz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041
13 O :dyz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650
14 O :fxxy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
15 O :fyyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
16 O :fyzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746
Orbital 8 9 10 11
1 C :py -0.0000 0.0791 0.0169 -1.0950
2 C :py -0.0000 -0.2917 -1.2987 6.7511
3 C :py 0.0000 0.2453 -0.2029 -0.4408
4 C :dyz -0.0000 -0.6708 -0.3145 -0.0631
5 C :dyz -0.0000 1.0837 -0.1658 0.2643
6 C :fxxy 0.6063 -0.0075 0.2996 -0.9447
7 C :fyyy -0.2021 -0.0075 0.2996 -0.9447
8 C :fyzz -0.0000 0.7246 -0.3194 -0.8658
9 O :py 0.0000 1.1797 3.2816 1.4091
10 O :py 0.0000 -2.4900 -4.5855 -2.1997
11 O :py -0.0000 -0.6548 -0.1059 -0.3657
12 O :dyz 0.0000 0.0552 0.0238 0.0127
13 O :dyz -0.0000 0.1865 -0.2899 0.0177
14 O :fxxy 0.0325 0.1370 0.3369 0.1419
15 O :fyyy -0.0108 0.1370 0.3369 0.1419
16 O :fyzz 0.0000 0.0239 0.4596 0.1326
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0293 0.0426 -1.1193 0.2683 0.3764 0.1026
2 C :dxy 0.9839 -0.5307 0.4970 -0.3967 0.0553 0.2169
3 C :fxyz 0.0303 0.0761 -0.2331 -1.1266 0.5599 0.2715
4 O :dxy 0.0157 -0.0107 -0.0343 -0.0185 -0.3909 1.1129
5 O :dxy 0.0659 1.0499 0.2249 0.6881 -0.1711 -0.8032
6 O :fxyz 0.0040 -0.0041 0.0964 -0.0137 1.0769 0.4449
Total CPU time used in SIRIUS : 0.42 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:42 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -113.0559603827534403
Iter. 1: Coupled cluster CC2 energy : -113.0558167033669292
Iter. 2: Coupled cluster CC2 energy : -113.0591174055015244
Iter. 3: Coupled cluster CC2 energy : -113.0597482575383879
Iter. 4: Coupled cluster CC2 energy : -113.0596450003586426
Iter. 5: Coupled cluster CC2 energy : -113.0596386718424924
Iter. 6: Coupled cluster CC2 energy : -113.0596419026144588
Iter. 7: Coupled cluster CC2 energy : -113.0596419131997976
Iter. 8: Coupled cluster CC2 energy : -113.0596418266723617
Iter. 9: Coupled cluster CC2 energy : -113.0596418298260630
CC2 energy converged to within 0.10D-07 is -113.059641829826
Final 2-norm of the CC vector function: 6.01191883D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6926088500
Total MP2 energy: -113.0559603828
Total CC2 energy: -113.0596418298
+--------------------------------------------+
! 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.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5055643108 13.7571047033
2 0.5412381806 14.7278400819
3 0.5815204547 15.8239765194
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.554077519052314
@@ 1 2 -112.518403649209446
@@ 1 3 -112.478121375103115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3467 %
Double Excitation Contribution : 3.6533 %
||T1||/||T2|| : 5.1354
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 | | 0.963376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.061472 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067572 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.047469 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.064476 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.047469 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.064476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2837 %
Double Excitation Contribution : 2.7163 %
||T1||/||T2|| : 5.9846
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 | | -0.656365 |
| 2 2 | 2 1 | 137 | | 0.216129 |
| 3 3 | 1 1 | 151 | | 0.656366 |
| 3 3 | 2 1 | 152 | | -0.216132 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.046393 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.046392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4461 %
Double Excitation Contribution : 2.5539 %
||T1||/||T2|| : 6.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.946927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.078945 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.041566 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.041566 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.036280 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.036281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031962
--------------------------
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.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4667146607 12.6999519495
2 0.4752392997 12.9319191766
3 0.5010548651 13.6343964442
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.592927169095958
@@ 1 2 -112.584402530096511
@@ 1 3 -112.558586964736179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2939 %
Double Excitation Contribution (+/-): 0.2864 % / 0.4197 %
||T1||/||T2|| : 11.8585
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 | | 0.625953 |
| 2 2 | 2 1 | 137 | | -0.252447 |
| 3 3 | 1 1 | 151 | | 0.625945 |
| 3 3 | 2 1 | 152 | | -0.252442 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.028910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.2609 % / 0.6605 %
||T1||/||T2|| : 10.3697
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 | | 0.946150 |
| 1 1 | 2 5 | 110 | | -0.246044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027349 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.021709 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.020434 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019587 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028666 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.020434 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019587 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2090 %
Double Excitation Contribution (+/-): 0.1915 % / 0.5996 %
||T1||/||T2|| : 11.1991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.649319 |
| 2 2 | 2 1 | 137 | | 0.238156 |
| 3 3 | 1 1 | 151 | | 0.649310 |
| 3 3 | 2 1 | 152 | | -0.238146 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.035413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017788
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3901689797 10.6170380139
2 0.5897244410 16.0472183426
3 0.6106987126 16.6179573058
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.669472850107567
@@ 2 2 -112.469917388804674
@@ 2 3 -112.448943117199846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5931 %
Double Excitation Contribution : 3.4069 %
||T1||/||T2|| : 5.3247
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 | | 0.939632 |
| 2 1 | 2 5 | 62 | | -0.208705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047609 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.042949 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.041460 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.046947 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.056251 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.037835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8868 %
Double Excitation Contribution : 5.1132 %
||T1||/||T2|| : 4.3078
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 | | 0.842912 |
| 2 1 | 2 4 | 47 | | -0.244396 |
| 2 1 | 1 5 | 61 | | 0.213246 |
| 2 1 | 2 5 | 62 | | 0.336975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089813 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7807 %
Double Excitation Contribution : 3.2193 %
||T1||/||T2|| : 5.4829
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 | | -0.365604 |
| 2 1 | 2 5 | 62 | | 0.892331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.046230 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.038444 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.038786 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067727 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.039828 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.037831 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.039123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035885
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968036237 8.0764374402
2 0.5439303564 14.8010979113
3 0.5824247776 15.8485843958
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.762838206098166
@@ 2 2 -112.515711473432930
@@ 2 3 -112.477217052257188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4056 %
Double Excitation Contribution (+/-): 0.1473 % / 0.4471 %
||T1||/||T2|| : 12.9317
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 | | 0.924029 |
| 2 1 | 2 5 | 62 | | -0.342888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015823 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018283 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019637 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.015786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4783 %
Double Excitation Contribution (+/-): 0.4523 % / 1.0694 %
||T1||/||T2|| : 8.0446
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 | | 0.919857 |
| 2 1 | 2 4 | 47 | | -0.323544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035096 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.033355 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2247 %
Double Excitation Contribution (+/-): 0.1909 % / 0.5845 %
||T1||/||T2|| : 11.3126
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 | | 0.342666 |
| 2 1 | 2 5 | 62 | | 0.918496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021511 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023476 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | 0.020213 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017611
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3901689797 10.6170380139
2 0.5897244410 16.0472183426
3 0.6106987126 16.6179573058
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.669472850107567
@@ 3 2 -112.469917388804674
@@ 3 3 -112.448943117199832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5931 %
Double Excitation Contribution : 3.4069 %
||T1||/||T2|| : 5.3247
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 | | 0.939632 |
| 3 1 | 2 5 | 62 | | -0.208705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047609 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.042949 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.056251 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.037835 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.046947 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.041460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8868 %
Double Excitation Contribution : 5.1132 %
||T1||/||T2|| : 4.3078
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 | | 0.842912 |
| 3 1 | 2 4 | 47 | | -0.244396 |
| 3 1 | 1 5 | 61 | | 0.213246 |
| 3 1 | 2 5 | 62 | | 0.336975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075260 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7807 %
Double Excitation Contribution : 3.2193 %
||T1||/||T2|| : 5.4829
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 | | -0.365604 |
| 3 1 | 2 5 | 62 | | 0.892331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.038444 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.046230 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.038786 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067727 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.039828 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.037831 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.039123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035885
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968036237 8.0764374402
2 0.5439303564 14.8010979113
3 0.5824247776 15.8485843958
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.762838206098166
@@ 3 2 -112.515711473432916
@@ 3 3 -112.477217052257174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4056 %
Double Excitation Contribution (+/-): 0.1473 % / 0.4471 %
||T1||/||T2|| : 12.9317
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 | | 0.924029 |
| 3 1 | 2 5 | 62 | | -0.342888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015823 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018283 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.019637 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.015786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4783 %
Double Excitation Contribution (+/-): 0.4523 % / 1.0694 %
||T1||/||T2|| : 8.0446
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 | | 0.919857 |
| 3 1 | 2 4 | 47 | | -0.323544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041222 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035096 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.033355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2247 %
Double Excitation Contribution (+/-): 0.1909 % / 0.5845 %
||T1||/||T2|| : 11.3126
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 | | 0.342666 |
| 3 1 | 2 5 | 62 | | 0.918496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.020213 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025565 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021511 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017611
*******************************************************************************
--------------------------
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 0.5307695564 14.4429743257
2 0.5412384099 14.7278463215
3 0.7962373807 21.6667212875
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.528872273442843
@@ 4 2 -112.518403419905937
@@ 4 3 -112.263404449164540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1565 %
Double Excitation Contribution : 2.8435 %
||T1||/||T2|| : 5.8453
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 | | -0.651223 |
| 2 3 | 2 1 | 47 | | 0.224356 |
| 3 2 | 1 1 | 31 | | 0.651252 |
| 3 2 | 2 1 | 32 | | -0.224365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.041056 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.041056 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.041056 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.041056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6896 %
Double Excitation Contribution : 3.3104 %
||T1||/||T2|| : 5.4044
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 | | 0.654367 |
| 2 3 | 2 1 | 47 | | -0.215475 |
| 3 2 | 1 1 | 31 | | 0.654351 |
| 3 2 | 2 1 | 32 | | -0.215468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043766 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.043769 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048741 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.048739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196662
Printed all double excitations greater than 0.036389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7618 %
Double Excitation Contribution : 4.2382 %
||T1||/||T2|| : 4.7534
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 | | 0.210874 |
| 2 3 | 2 1 | 47 | | 0.656604 |
| 3 2 | 1 1 | 31 | | 0.210891 |
| 3 2 | 2 1 | 32 | | 0.656655 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.054481 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.054483 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.051043 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.051041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041174
*******************************************************************************
--------------------------
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 0.5010552942 13.6344081210
2 0.5299459431 14.4205626677
3 0.7882291138 21.4488052620
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.558586535621984
@@ 4 2 -112.529695886743440
@@ 4 3 -112.271412715994089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2090 %
Double Excitation Contribution (+/-): 0.1914 % / 0.5996 %
||T1||/||T2|| : 11.1991
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 | | 0.649318 |
| 2 3 | 2 1 | 47 | | -0.238143 |
| 3 2 | 1 1 | 31 | | 0.649315 |
| 3 2 | 2 1 | 32 | | -0.238148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018937 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0023 %
Double Excitation Contribution (+/-): 0.2241 % / 0.7737 %
||T1||/||T2|| : 9.9612
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 | | 0.657617 |
| 2 3 | 2 1 | 47 | | -0.225513 |
| 3 2 | 1 1 | 31 | | -0.657604 |
| 3 2 | 2 1 | 32 | | 0.225512 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023210 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7253 %
Double Excitation Contribution (+/-): 0.3172 % / 0.9575 %
||T1||/||T2|| : 8.8004
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 | | 0.234374 |
| 2 3 | 2 1 | 47 | | 0.659538 |
| 3 2 | 1 1 | 31 | | 0.234466 |
| 3 2 | 2 1 | 32 | | 0.659777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.025796 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.025808 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.024056 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.024043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022581
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 : -113.0596418298260630
Iter. 1: Coupled cluster CCSD energy : -113.0582536123893647
Iter. 2: Coupled cluster CCSD energy : -113.0645020947575148
Iter. 3: Coupled cluster CCSD energy : -113.0649613506971605
Iter. 4: Coupled cluster CCSD energy : -113.0649499923009103
Iter. 5: Coupled cluster CCSD energy : -113.0649684926627572
Iter. 6: Coupled cluster CCSD energy : -113.0649649528137246
Iter. 7: Coupled cluster CCSD energy : -113.0649644918026695
Iter. 8: Coupled cluster CCSD energy : -113.0649643244722711
Iter. 9: Coupled cluster CCSD energy : -113.0649642348990511
Iter. 10: Coupled cluster CCSD energy : -113.0649642158451655
Iter. 11: Coupled cluster CCSD energy : -113.0649642067705969
CCSD energy converged to within 0.10D-07 is -113.064964206771
Final 2-norm of the CC vector function: 1.33392814D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0596418298
Total CCSD energy: -113.0649642068
+--------------------------------------------+
! 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 0.5036352333 13.7046118346
2 0.5288060674 14.3895450713
3 0.5761672126 15.6783073919
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.561328973485544
@@ 1 2 -112.536158139417267
@@ 1 3 -112.488796994148146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5734 %
Double Excitation Contribution : 5.4266 %
||T1||/||T2|| : 4.1747
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 | | 0.954685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.065415 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.079778 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049850 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.057523 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.078292 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.057523 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.078292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1374 %
Double Excitation Contribution : 4.8626 %
||T1||/||T2|| : 4.4233
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 | | -0.644978 |
| 2 2 | 2 1 | 137 | | 0.224285 |
| 3 3 | 1 1 | 151 | | 0.644978 |
| 3 3 | 2 1 | 152 | | -0.224285 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.056641 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.056641 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051320 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.049141 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051320 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.049141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195077
Printed all double excitations greater than 0.044103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4478 %
Double Excitation Contribution : 4.5522 %
||T1||/||T2|| : 4.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.937469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.102565 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.046440 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.046440 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.061011 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042672
--------------------------
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 0.4579941035 12.4626535175
2 0.4745198184 12.9123410949
3 0.4937031486 13.4343460617
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.606970103225436
@@ 1 2 -112.590444388328734
@@ 1 3 -112.571261058189350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1294 %
Double Excitation Contribution (+/-): 0.3025 % / 0.5681 %
||T1||/||T2|| : 10.6704
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 | | 0.625589 |
| 2 2 | 2 1 | 137 | | -0.254943 |
| 3 3 | 1 1 | 151 | | 0.625588 |
| 3 3 | 2 1 | 152 | | -0.254943 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.029680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7330 %
Double Excitation Contribution (+/-): 0.2412 % / 1.0258 %
||T1||/||T2|| : 8.8278
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 | | 0.947847 |
| 1 1 | 2 5 | 110 | | -0.228023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032073 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025824 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026427 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.035867 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026427 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.035867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.1623 % / 0.8165 %
||T1||/||T2|| : 10.0582
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 | | -0.646463 |
| 2 2 | 2 1 | 137 | | 0.242489 |
| 3 3 | 1 1 | 151 | | 0.646463 |
| 3 3 | 2 1 | 152 | | -0.242489 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.039209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
*******************************************************************************
--------------------------
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 0.3867047909 10.5227726415
2 0.5896383480 16.0448756332
3 0.6096829507 16.5903170186
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.678259415851940
@@ 2 2 -112.475325858740703
@@ 2 3 -112.455281256041047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7674 %
Double Excitation Contribution : 5.2326 %
||T1||/||T2|| : 4.2557
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 | | 0.932531 |
| 2 1 | 2 5 | 62 | | -0.205945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056983 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.052742 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.050883 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059217 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.086226 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.048223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2986 %
Double Excitation Contribution : 6.7014 %
||T1||/||T2|| : 3.7312
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 | | 0.784199 |
| 2 1 | 2 4 | 47 | | -0.245336 |
| 2 1 | 1 5 | 61 | | 0.201249 |
| 2 1 | 2 5 | 62 | | 0.442719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088308 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.063938 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072086 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193182
Printed all double excitations greater than 0.051774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0199 %
Double Excitation Contribution : 4.9801 %
||T1||/||T2|| : 4.3681
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 | | -0.454066 |
| 2 1 | 2 5 | 62 | | 0.838423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.056931 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.093121 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047298 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050754 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.049171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044632
*******************************************************************************
--------------------------
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 0.2960951500 8.0571588901
2 0.5455559954 14.8453337985
3 0.5788260176 15.7506571549
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.768869056743114
@@ 2 2 -112.519408211384800
@@ 2 3 -112.486138189197916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1573 %
Double Excitation Contribution (+/-): 0.1360 % / 0.7067 %
||T1||/||T2|| : 10.8476
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 | | 0.922394 |
| 2 1 | 2 5 | 62 | | -0.343566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021797 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024371 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027534 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.020550 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.018617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4098 %
Double Excitation Contribution (+/-): 0.3341 % / 1.2561 %
||T1||/||T2|| : 7.8667
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 | | 0.914298 |
| 2 1 | 2 4 | 47 | | -0.335131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032459 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027393 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.1858 % / 1.0641 %
||T1||/||T2|| : 8.8884
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 | | 0.341946 |
| 2 1 | 2 5 | 62 | | 0.920054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023195 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.029571 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033552 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.024464 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.044144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022360
*******************************************************************************
--------------------------
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 0.3867047909 10.5227726415
2 0.5896383480 16.0448756332
3 0.6096829507 16.5903170186
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.678259415851940
@@ 3 2 -112.475325858740703
@@ 3 3 -112.455281256041047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7674 %
Double Excitation Contribution : 5.2326 %
||T1||/||T2|| : 4.2557
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 | | 0.932531 |
| 3 1 | 2 5 | 62 | | -0.205945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056983 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.052742 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086226 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.048223 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059217 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.050883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2986 %
Double Excitation Contribution : 6.7014 %
||T1||/||T2|| : 3.7312
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 | | 0.784199 |
| 3 1 | 2 4 | 47 | | -0.245336 |
| 3 1 | 1 5 | 61 | | 0.201249 |
| 3 1 | 2 5 | 62 | | 0.442719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.063938 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088308 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072086 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193182
Printed all double excitations greater than 0.051774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0199 %
Double Excitation Contribution : 4.9801 %
||T1||/||T2|| : 4.3681
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 | | -0.454066 |
| 3 1 | 2 5 | 62 | | 0.838423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.056931 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.093121 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047298 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050754 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.049171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044632
*******************************************************************************
--------------------------
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 0.2960951500 8.0571588901
2 0.5455559954 14.8453337985
3 0.5788260176 15.7506571549
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.768869056743114
@@ 3 2 -112.519408211384800
@@ 3 3 -112.486138189197902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1573 %
Double Excitation Contribution (+/-): 0.1360 % / 0.7067 %
||T1||/||T2|| : 10.8476
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 | | 0.922394 |
| 3 1 | 2 5 | 62 | | -0.343566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021797 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024371 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027534 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.020550 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.018617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4098 %
Double Excitation Contribution (+/-): 0.3341 % / 1.2561 %
||T1||/||T2|| : 7.8667
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 | | 0.914298 |
| 3 1 | 2 4 | 47 | | -0.335131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040626 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032459 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.1858 % / 1.0641 %
||T1||/||T2|| : 8.8884
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 | | 0.341946 |
| 3 1 | 2 5 | 62 | | 0.920054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.044144 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.029571 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033552 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.024464 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022360
*******************************************************************************
--------------------------
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 0.5239324187 14.2569263457
2 0.5288062806 14.3895508751
3 0.7885194420 21.4567054928
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.541031788056770
@@ 4 2 -112.536157926130812
@@ 4 3 -112.276444764789446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1309 %
Double Excitation Contribution : 3.8691 %
||T1||/||T2|| : 4.9846
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 | | -0.644933 |
| 2 3 | 2 1 | 47 | | 0.230075 |
| 3 2 | 1 1 | 31 | | 0.644933 |
| 3 2 | 2 1 | 32 | | -0.230075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.047288 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.047288 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.047288 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.047288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8867 %
Double Excitation Contribution : 6.1133 %
||T1||/||T2|| : 3.9189
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 | | 0.640720 |
| 2 3 | 2 1 | 47 | | -0.222822 |
| 3 2 | 1 1 | 31 | | 0.640719 |
| 3 2 | 2 1 | 32 | | -0.222822 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.101959 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.052095 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.052095 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060439 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.060439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193790
Printed all double excitations greater than 0.049450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6397 %
Double Excitation Contribution : 6.3603 %
||T1||/||T2|| : 3.8370
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 | | 0.223009 |
| 2 3 | 2 1 | 47 | | 0.643787 |
| 3 2 | 1 1 | 31 | | 0.223011 |
| 3 2 | 2 1 | 32 | | 0.643792 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.061191 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.059326 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.059326 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.051403 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.051403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193535
Printed all double excitations greater than 0.050439
*******************************************************************************
--------------------------
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 0.4937033584 13.4343517706
2 0.5174275099 14.0799187737
3 0.7807496096 21.2452775984
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.571260848392072
@@ 4 2 -112.547536696833916
@@ 4 3 -112.284214597179371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.1622 % / 0.8166 %
||T1||/||T2|| : 10.0582
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 | | 0.646458 |
| 2 3 | 2 1 | 47 | | -0.242499 |
| 3 2 | 1 1 | 31 | | 0.646458 |
| 3 2 | 2 1 | 32 | | -0.242500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.022558 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.022558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3202 %
Double Excitation Contribution (+/-): 0.1854 % / 1.4944 %
||T1||/||T2|| : 7.6505
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 | | 0.652086 |
| 2 3 | 2 1 | 47 | | -0.232231 |
| 3 2 | 1 1 | 31 | | -0.652086 |
| 3 2 | 2 1 | 32 | | 0.232231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.052580 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.029190 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.029190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1746 %
Double Excitation Contribution (+/-): 0.2458 % / 1.5795 %
||T1||/||T2|| : 7.3337
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 | | 0.239281 |
| 2 3 | 2 1 | 47 | | 0.655500 |
| 3 2 | 1 1 | 31 | | 0.239337 |
| 3 2 | 2 1 | 32 | | 0.655671 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.034051 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.034049 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.027899 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.028506 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.028513 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.027892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027021
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 : -113.0649642067705969
Iter. 1: Coupled cluster CC3 energy : -113.0784024825851475
Iter. 2: Coupled cluster CC3 energy : -113.0780596787179491
Iter. 3: Coupled cluster CC3 energy : -113.0784266287096216
Iter. 4: Coupled cluster CC3 energy : -113.0784984212471187
Iter. 5: Coupled cluster CC3 energy : -113.0784890457101994
Iter. 6: Coupled cluster CC3 energy : -113.0784904530027291
Iter. 7: Coupled cluster CC3 energy : -113.0784906227212616
Iter. 8: Coupled cluster CC3 energy : -113.0784906087655060
Iter. 9: Coupled cluster CC3 energy : -113.0784905971669190
Iter. 10: Coupled cluster CC3 energy : -113.0784905976761365
CC3 energy converged to within 0.10D-07 is -113.078490597676
Final 2-norm of the CC vector function: 1.48614378D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0649642068
Total CC3 energy: -113.0784905977
+--------------------------------------------+
! 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= 0.576167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4981672635 13.5558208085
2 0.5261743754 14.3179330916
3 0.5720266861 15.5656379351
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.580323334153292
@@ 1 2 -112.552316222234680
@@ 1 3 -112.506463911529138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3127 %
Double Excitation Contribution : 6.6873 %
||T1||/||T2|| : 3.7355
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 | | 0.949363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075879 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086211 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052643 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065497 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088756 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065497 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193197
Printed all double excitations greater than 0.051720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9430 %
Double Excitation Contribution : 6.0570 %
||T1||/||T2|| : 3.9382
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 | | -0.641536 |
| 2 2 | 2 1 | 137 | | 0.220374 |
| 3 3 | 1 1 | 151 | | 0.641536 |
| 3 3 | 2 1 | 152 | | -0.220374 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063593 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063593 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065620 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.058977 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.065620 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5216 %
Double Excitation Contribution : 5.4784 %
||T1||/||T2|| : 4.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.936957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.108353 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.053286 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.053286 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.071437 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.071437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046812
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= 0.572027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498176 13.556062
2 0.526179 14.318056
3 0.572032 15.565784
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.506458552353337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3127 %
Double Excitation Contribution : 6.6873 %
||T1||/||T2|| : 3.7355
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 | | 0.949363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075879 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086211 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052643 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065497 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088756 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065497 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193197
Printed all double excitations greater than 0.051720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9430 %
Double Excitation Contribution : 6.0570 %
||T1||/||T2|| : 3.9382
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 | | -0.641536 |
| 2 2 | 2 1 | 137 | | 0.220374 |
| 3 3 | 1 1 | 151 | | 0.641536 |
| 3 3 | 2 1 | 152 | | -0.220374 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063593 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063593 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065620 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.058977 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.065620 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5216 %
Double Excitation Contribution : 5.4784 %
||T1||/||T2|| : 4.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.936956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.108353 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.053286 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.053286 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.071437 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.071437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046812
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= 0.526179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498316 13.559858
2 0.526274 14.320631
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.552217058241879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3344 %
Double Excitation Contribution : 6.6656 %
||T1||/||T2|| : 3.7420
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 | | 0.949466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075635 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086068 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052597 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065391 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088587 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065391 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9663 %
Double Excitation Contribution : 6.0337 %
||T1||/||T2|| : 3.9463
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 | | -0.641611 |
| 2 2 | 2 1 | 137 | | 0.220433 |
| 3 3 | 1 1 | 151 | | 0.641611 |
| 3 3 | 2 1 | 152 | | -0.220433 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063446 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063446 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065331 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.058815 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.065331 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193872
Printed all double excitations greater than 0.049127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.498316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498395 13.562030
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.580095138539789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3474 %
Double Excitation Contribution : 6.6526 %
||T1||/||T2|| : 3.7459
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 | | 0.949522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075508 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085994 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052574 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065317 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088489 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065317 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193233
Printed all double excitations greater than 0.051585
--------------------------
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= 0.493703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4590189300 12.4905404628
2 0.4696433402 12.7796453727
3 0.4939246158 13.4403724919
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.619471667716368
@@ 1 2 -112.608847257444893
@@ 1 3 -112.584565981855590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9432 %
Double Excitation Contribution (+/-): 0.3667 % / 0.6901 %
||T1||/||T2|| : 9.6761
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 | | 0.618138 |
| 2 2 | 2 1 | 137 | | -0.251584 |
| 3 3 | 1 1 | 151 | | 0.618138 |
| 3 3 | 2 1 | 152 | | -0.251584 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.3035 % / 1.2136 %
||T1||/||T2|| : 8.0569
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 | | 0.936594 |
| 1 1 | 2 5 | 110 | | -0.208507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035049 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.026802 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028824 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.039190 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028824 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.039190 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.024935 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.024935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8344 %
Double Excitation Contribution (+/-): 0.1878 % / 0.9779 %
||T1||/||T2|| : 9.2081
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 | | -0.646787 |
| 2 2 | 2 1 | 137 | | 0.239593 |
| 3 3 | 1 1 | 151 | | 0.646787 |
| 3 3 | 2 1 | 152 | | -0.239593 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.045932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021593
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= 0.493925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459019 12.490544
2 0.469643 12.779638
3 0.493925 13.440375
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.584565886387566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9432 %
Double Excitation Contribution (+/-): 0.3666 % / 0.6901 %
||T1||/||T2|| : 9.6761
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 | | 0.618137 |
| 2 2 | 2 1 | 137 | | -0.251584 |
| 3 3 | 1 1 | 151 | | 0.618137 |
| 3 3 | 2 1 | 152 | | -0.251584 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.3035 % / 1.2136 %
||T1||/||T2|| : 8.0569
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 | | 0.936592 |
| 1 1 | 2 5 | 110 | | -0.208505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035049 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.026802 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028823 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.039190 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028823 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.039190 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.024935 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.024935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8344 %
Double Excitation Contribution (+/-): 0.1878 % / 0.9779 %
||T1||/||T2|| : 9.2081
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 | | -0.646787 |
| 2 2 | 2 1 | 137 | | 0.239593 |
| 3 3 | 1 1 | 151 | | 0.646787 |
| 3 3 | 2 1 | 152 | | -0.239593 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.045932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021593
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= 0.469643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459029 12.490820
2 0.469702 12.781247
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.608788413122369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9447 %
Double Excitation Contribution (+/-): 0.3663 % / 0.6890 %
||T1||/||T2|| : 9.6829
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 | | 0.618283 |
| 2 2 | 2 1 | 137 | | -0.251612 |
| 3 3 | 1 1 | 151 | | 0.618283 |
| 3 3 | 2 1 | 152 | | -0.251612 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4839 %
Double Excitation Contribution (+/-): 0.3029 % / 1.2131 %
||T1||/||T2|| : 8.0598
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 | | 0.936807 |
| 1 1 | 2 5 | 110 | | -0.208712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035027 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.026799 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028831 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.039187 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028831 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.039187 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.024931 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.024931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024626
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459023 12.490660
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.619467287389867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9447 %
Double Excitation Contribution (+/-): 0.3663 % / 0.6890 %
||T1||/||T2|| : 9.6829
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 | | 0.618283 |
| 2 2 | 2 1 | 137 | | -0.251612 |
| 3 3 | 1 1 | 151 | | 0.618283 |
| 3 3 | 2 1 | 152 | | -0.251612 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020546
*******************************************************************************
--------------------------
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= 0.609683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831346402 10.4256238994
2 0.5857730665 15.9396959723
3 0.6057269881 16.4826697992
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.695355957448882
@@ 2 2 -112.492717531179309
@@ 2 3 -112.472763609587048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6004 %
Double Excitation Contribution : 6.3996 %
||T1||/||T2|| : 3.8244
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 | | 0.929042 |
| 2 1 | 2 5 | 62 | | -0.198167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066252 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056865 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059498 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050755 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063053 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.100144 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7483 %
Double Excitation Contribution : 9.2517 %
||T1||/||T2|| : 3.1319
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 | | 0.762053 |
| 2 1 | 2 4 | 47 | | -0.244232 |
| 2 1 | 2 5 | 62 | | 0.457774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.110181 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082612 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082482 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3965 %
Double Excitation Contribution : 6.6035 %
||T1||/||T2|| : 3.7608
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 | | -0.464713 |
| 2 1 | 2 5 | 62 | | 0.823105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074458 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.055733 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106829 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051721 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052675 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056041 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.052253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.193284
Printed all double excitations greater than 0.051395
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= 0.605727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383144 10.425874
2 0.585775 15.939755
3 0.605733 16.482842
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.472757272307234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6005 %
Double Excitation Contribution : 6.3995 %
||T1||/||T2|| : 3.8244
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 | | 0.929038 |
| 2 1 | 2 5 | 62 | | -0.198173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066251 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056864 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059497 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050754 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063052 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.100142 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7476 %
Double Excitation Contribution : 9.2524 %
||T1||/||T2|| : 3.1318
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 | | 0.762137 |
| 2 1 | 2 4 | 47 | | -0.244248 |
| 2 1 | 2 5 | 62 | | 0.457617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.110193 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082622 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082464 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3972 %
Double Excitation Contribution : 6.6028 %
||T1||/||T2|| : 3.7610
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 | | -0.464551 |
| 2 1 | 2 5 | 62 | | 0.823204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074434 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.055715 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106846 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051725 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052680 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056045 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.052255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.193284
Printed all double excitations greater than 0.051392
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= 0.585775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383198 10.427347
2 0.585806 15.940587
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.492684778212578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6071 %
Double Excitation Contribution : 6.3929 %
||T1||/||T2|| : 3.8265
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 | | 0.929057 |
| 2 1 | 2 5 | 62 | | -0.198189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066169 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056831 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059460 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050714 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063027 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.100089 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193502
Printed all double excitations greater than 0.050568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7709 %
Double Excitation Contribution : 9.2291 %
||T1||/||T2|| : 3.1361
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 | | 0.762285 |
| 2 1 | 2 4 | 47 | | -0.244278 |
| 2 1 | 1 5 | 61 | | 0.190603 |
| 2 1 | 2 5 | 62 | | 0.457561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109965 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082408 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082393 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190548
Printed all double excitations greater than 0.060759
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383683 10.440545
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383682 10.440519
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.694808587193435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6749 %
Double Excitation Contribution : 6.3251 %
||T1||/||T2|| : 3.8484
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 | | 0.929265 |
| 2 1 | 2 5 | 62 | | -0.198507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.065449 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056604 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059041 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050320 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.062844 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.099372 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050300
*******************************************************************************
--------------------------
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= 0.578826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2939648269 7.9991898485
2 0.5446323865 14.8202011221
3 0.5749297522 15.6446343802
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.784525770792555
@@ 2 2 -112.533858211181155
@@ 2 3 -112.503560845500616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8560 %
||T1||/||T2|| : 9.8660
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 | | 0.923577 |
| 2 1 | 2 5 | 62 | | -0.338792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032540 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024114 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7936 %
Double Excitation Contribution (+/-): 0.4702 % / 1.7361 %
||T1||/||T2|| : 6.6576
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 | | 0.910865 |
| 2 1 | 2 4 | 47 | | -0.334331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041021 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036112 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197781
Printed all double excitations greater than 0.029708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.2260 % / 1.3033 %
||T1||/||T2|| : 8.0243
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 | | 0.336907 |
| 2 1 | 2 5 | 62 | | 0.921195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026430 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.051498 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024733
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= 0.574930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293971 7.999357
2 0.544618 14.819799
3 0.574934 15.644753
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.503556493003629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8560 %
||T1||/||T2|| : 9.8660
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 | | 0.923576 |
| 2 1 | 2 5 | 62 | | -0.338795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032540 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024113 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7936 %
Double Excitation Contribution (+/-): 0.4702 % / 1.7361 %
||T1||/||T2|| : 6.6576
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 | | 0.910865 |
| 2 1 | 2 4 | 47 | | -0.334332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041021 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036112 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197781
Printed all double excitations greater than 0.029708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.2260 % / 1.3033 %
||T1||/||T2|| : 8.0243
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 | | 0.336906 |
| 2 1 | 2 5 | 62 | | 0.921196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026429 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.051498 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024733
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= 0.544618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294041 8.001252
2 0.544634 14.820233
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.533857031024354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9843 %
Double Excitation Contribution (+/-): 0.1607 % / 0.8550 %
||T1||/||T2|| : 9.8719
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 | | 0.923579 |
| 2 1 | 2 5 | 62 | | -0.338801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025068 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026268 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032512 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024090 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8022 %
Double Excitation Contribution (+/-): 0.4682 % / 1.7296 %
||T1||/||T2|| : 6.6709
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 | | 0.910920 |
| 2 1 | 2 4 | 47 | | -0.334332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040890 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.035971 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029650
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294556 8.015278
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294555 8.015260
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.783935201566422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.1595 % / 0.8454 %
||T1||/||T2|| : 9.9255
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 | | 0.923514 |
| 2 1 | 2 5 | 62 | | -0.339081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024801 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026122 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032226 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023873 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
*******************************************************************************
--------------------------
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= 0.609683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831346402 10.4256238994
2 0.5857730665 15.9396959723
3 0.6057269881 16.4826697992
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.695355957448868
@@ 3 2 -112.492717531179309
@@ 3 3 -112.472763609587062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6004 %
Double Excitation Contribution : 6.3996 %
||T1||/||T2|| : 3.8244
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 | | 0.929042 |
| 3 1 | 2 5 | 62 | | -0.198167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066252 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056865 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.100144 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055857 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063053 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059498 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7483 %
Double Excitation Contribution : 9.2517 %
||T1||/||T2|| : 3.1319
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 | | 0.762053 |
| 3 1 | 2 4 | 47 | | -0.244232 |
| 3 1 | 2 5 | 62 | | 0.457774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082612 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.110181 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082482 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3965 %
Double Excitation Contribution : 6.6035 %
||T1||/||T2|| : 3.7608
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 | | -0.464713 |
| 3 1 | 2 5 | 62 | | 0.823105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.055733 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074458 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106829 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051721 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052675 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.052253 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.193284
Printed all double excitations greater than 0.051395
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= 0.605727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383144 10.425874
2 0.585775 15.939755
3 0.605733 16.482842
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.472757272307234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6005 %
Double Excitation Contribution : 6.3995 %
||T1||/||T2|| : 3.8244
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 | | 0.929038 |
| 3 1 | 2 5 | 62 | | -0.198173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066251 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056864 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.100142 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055856 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063052 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059497 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7476 %
Double Excitation Contribution : 9.2524 %
||T1||/||T2|| : 3.1318
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 | | 0.762137 |
| 3 1 | 2 4 | 47 | | -0.244248 |
| 3 1 | 2 5 | 62 | | 0.457617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082622 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.110193 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082464 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3972 %
Double Excitation Contribution : 6.6028 %
||T1||/||T2|| : 3.7610
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 | | -0.464551 |
| 3 1 | 2 5 | 62 | | 0.823204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.055715 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074434 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106846 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051725 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052680 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.052255 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.193284
Printed all double excitations greater than 0.051392
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= 0.585775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383198 10.427347
2 0.585806 15.940587
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.492684778212578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6071 %
Double Excitation Contribution : 6.3929 %
||T1||/||T2|| : 3.8265
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 | | 0.929057 |
| 3 1 | 2 5 | 62 | | -0.198189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066169 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056831 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.100089 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055822 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063027 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059460 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193502
Printed all double excitations greater than 0.050568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7709 %
Double Excitation Contribution : 9.2291 %
||T1||/||T2|| : 3.1361
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 | | 0.762285 |
| 3 1 | 2 4 | 47 | | -0.244278 |
| 3 1 | 1 5 | 61 | | 0.190603 |
| 3 1 | 2 5 | 62 | | 0.457561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082408 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109965 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082393 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190548
Printed all double excitations greater than 0.060759
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383683 10.440545
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383682 10.440519
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.694808587193450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6749 %
Double Excitation Contribution : 6.3251 %
||T1||/||T2|| : 3.8484
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 | | 0.929265 |
| 3 1 | 2 5 | 62 | | -0.198507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.065449 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056604 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.099372 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055435 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.062844 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059041 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050300
*******************************************************************************
--------------------------
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= 0.578826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2939648269 7.9991898485
2 0.5446323865 14.8202011221
3 0.5749297522 15.6446343802
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.784525770792555
@@ 3 2 -112.533858211181155
@@ 3 3 -112.503560845500630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8560 %
||T1||/||T2|| : 9.8660
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 | | 0.923577 |
| 3 1 | 2 5 | 62 | | -0.338792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032540 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024114 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7936 %
Double Excitation Contribution (+/-): 0.4702 % / 1.7361 %
||T1||/||T2|| : 6.6576
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 | | 0.910865 |
| 3 1 | 2 4 | 47 | | -0.334331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052359 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041021 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197781
Printed all double excitations greater than 0.029708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.2260 % / 1.3033 %
||T1||/||T2|| : 8.0243
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 | | 0.336907 |
| 3 1 | 2 5 | 62 | | 0.921195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.051498 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026430 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024733
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= 0.574930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293971 7.999357
2 0.544618 14.819799
3 0.574934 15.644753
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.503556493003629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8560 %
||T1||/||T2|| : 9.8660
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 | | 0.923576 |
| 3 1 | 2 5 | 62 | | -0.338795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032540 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024113 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7936 %
Double Excitation Contribution (+/-): 0.4702 % / 1.7361 %
||T1||/||T2|| : 6.6576
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 | | 0.910865 |
| 3 1 | 2 4 | 47 | | -0.334332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052358 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041021 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197781
Printed all double excitations greater than 0.029708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.2260 % / 1.3033 %
||T1||/||T2|| : 8.0243
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 | | 0.336906 |
| 3 1 | 2 5 | 62 | | 0.921196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.051498 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026429 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024733
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= 0.544618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294041 8.001252
2 0.544634 14.820233
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.533857031024354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9843 %
Double Excitation Contribution (+/-): 0.1607 % / 0.8550 %
||T1||/||T2|| : 9.8719
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 | | 0.923579 |
| 3 1 | 2 5 | 62 | | -0.338801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025068 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026268 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032512 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024090 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8022 %
Double Excitation Contribution (+/-): 0.4682 % / 1.7296 %
||T1||/||T2|| : 6.6709
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 | | 0.910920 |
| 3 1 | 2 4 | 47 | | -0.334332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052190 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040890 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.035971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029650
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294556 8.015278
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294555 8.015260
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.783935201566422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.1595 % / 0.8454 %
||T1||/||T2|| : 9.9255
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 | | 0.923514 |
| 3 1 | 2 5 | 62 | | -0.339081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024801 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026122 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032226 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023873 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
*******************************************************************************
--------------------------
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= 0.788519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5222583902 14.2113737128
2 0.5257129074 14.3053759082
3 0.7821813363 21.2842368635
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.556232207469407
@@ 4 2 -112.552777690248348
@@ 4 3 -112.296309261391585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2836 %
Double Excitation Contribution : 4.7164 %
||T1||/||T2|| : 4.4947
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 | | -0.642692 |
| 2 3 | 2 1 | 47 | | 0.226940 |
| 3 2 | 1 1 | 31 | | 0.642692 |
| 3 2 | 2 1 | 32 | | -0.226940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.056109 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.056109 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.056109 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.056109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0591 %
Double Excitation Contribution : 7.9409 %
||T1||/||T2|| : 3.4048
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 | | 0.635085 |
| 2 3 | 2 1 | 47 | | -0.218019 |
| 3 2 | 1 1 | 31 | | 0.635085 |
| 3 2 | 2 1 | 32 | | -0.218019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.132972 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.059305 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.059305 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.058657 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058657 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068595 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.068595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5477 %
Double Excitation Contribution : 74.4523 %
||T1||/||T2|| : 0.5858
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 | | 0.177166 |
| 2 3 | 2 1 | 47 | | 0.240101 |
| 3 2 | 1 1 | 31 | | 0.177166 |
| 3 2 | 2 1 | 32 | | 0.240102 |
| 4 1 | 1 5 | 25 | | -0.269853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.202108 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.202108 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.650476 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.278014 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.278014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.101089
Printed all double excitations greater than 0.172572
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= 0.782181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522267 14.211612
2 0.525726 14.305727
3 0.782314 21.287857
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= 0.782314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522267 14.211608
2 0.525726 14.305720
3 0.782312 21.287779
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.296179091936011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2854 %
Double Excitation Contribution : 4.7146 %
||T1||/||T2|| : 4.4957
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 | | -0.642703 |
| 2 3 | 2 1 | 47 | | 0.226929 |
| 3 2 | 1 1 | 31 | | 0.642703 |
| 3 2 | 2 1 | 32 | | -0.226929 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.056089 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.056089 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.056089 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.056089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0625 %
Double Excitation Contribution : 7.9375 %
||T1||/||T2|| : 3.4056
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 | | 0.635096 |
| 2 3 | 2 1 | 47 | | -0.218026 |
| 3 2 | 1 1 | 31 | | 0.635096 |
| 3 2 | 2 1 | 32 | | -0.218026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.132876 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.059277 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.059277 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.058661 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058661 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068589 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.068589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191898
Printed all double excitations greater than 0.056347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5528 %
Double Excitation Contribution : 73.4472 %
||T1||/||T2|| : 0.6013
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 | | 0.179540 |
| 2 3 | 2 1 | 47 | | 0.249239 |
| 3 2 | 1 1 | 31 | | 0.179540 |
| 3 2 | 2 1 | 32 | | 0.249239 |
| 4 1 | 1 5 | 25 | | -0.268731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.200572 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.200572 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.644872 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.276694 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.276694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.103059
Printed all double excitations greater than 0.171403
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= 0.525726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522583 14.220214
2 0.526274 14.320650
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= 0.526274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522583 14.220200
2 0.526273 14.320625
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.552217299616530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3618 %
Double Excitation Contribution : 4.6382 %
||T1||/||T2|| : 4.5343
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 | | -0.642968 |
| 2 3 | 2 1 | 47 | | 0.227072 |
| 3 2 | 1 1 | 31 | | 0.642968 |
| 3 2 | 2 1 | 32 | | -0.227072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.055233 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.055233 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.055233 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.055233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2576 %
Double Excitation Contribution : 7.7424 %
||T1||/||T2|| : 3.4519
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 | | 0.635749 |
| 2 3 | 2 1 | 47 | | -0.218425 |
| 3 2 | 1 1 | 31 | | 0.635749 |
| 3 2 | 2 1 | 32 | | -0.218425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.129434 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.058253 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.058253 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.058033 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058033 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.067716 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.067716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055650
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522586 14.220292
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.555904465630121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3618 %
Double Excitation Contribution : 4.6382 %
||T1||/||T2|| : 4.5343
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 | | -0.642968 |
| 2 3 | 2 1 | 47 | | 0.227072 |
| 3 2 | 1 1 | 31 | | 0.642968 |
| 3 2 | 2 1 | 32 | | -0.227072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.055233 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.055233 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.055233 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.055233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043073
*******************************************************************************
--------------------------
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= 0.780750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4937242316 13.4349197608
2 0.5142376685 13.9931187726
3 0.7565693272 20.5872986452
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.584766366041549
@@ 4 2 -112.564252929183610
@@ 4 3 -112.321921270427040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8139 %
Double Excitation Contribution (+/-): 0.1902 % / 0.9958 %
||T1||/||T2|| : 9.1275
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 | | 0.646760 |
| 2 3 | 2 1 | 47 | | -0.239382 |
| 3 2 | 1 1 | 31 | | 0.646761 |
| 3 2 | 2 1 | 32 | | -0.239383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026886 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7532 %
Double Excitation Contribution (+/-): 0.2235 % / 2.0233 %
||T1||/||T2|| : 6.5961
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 | | 0.650949 |
| 2 3 | 2 1 | 47 | | -0.228779 |
| 3 2 | 1 1 | 31 | | -0.650949 |
| 3 2 | 2 1 | 32 | | 0.228778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.070449 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.031480 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.031480 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033710 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8359 %
Double Excitation Contribution (+/-): 6.9661 % / 86.1980 %
||T1||/||T2|| : 0.2709
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 | | 0.158446 |
| 2 3 | 2 1 | 47 | | -0.087003 |
| 3 2 | 1 1 | 31 | | -0.158446 |
| 3 2 | 2 1 | 32 | | 0.087003 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.269255 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.206252 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.269251 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.675847 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.273470 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.273470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.052291
Printed all double excitations greater than 0.193043
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= 0.756569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493740 13.435359
2 0.514294 13.994642
3 0.757291 20.606933
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= 0.757291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493741 13.435370
2 0.514293 13.994632
3 0.757270 20.606353
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.321221035911847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8155 %
Double Excitation Contribution (+/-): 0.1900 % / 0.9945 %
||T1||/||T2|| : 9.1338
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 | | 0.646770 |
| 2 3 | 2 1 | 47 | | -0.239385 |
| 3 2 | 1 1 | 31 | | 0.646770 |
| 3 2 | 2 1 | 32 | | -0.239386 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026850 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7587 %
Double Excitation Contribution (+/-): 0.2231 % / 2.0182 %
||T1||/||T2|| : 6.6043
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 | | 0.650969 |
| 2 3 | 2 1 | 47 | | -0.228788 |
| 3 2 | 1 1 | 31 | | -0.650969 |
| 3 2 | 2 1 | 32 | | 0.228788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.070274 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.031421 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.031421 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033670 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7896 %
Double Excitation Contribution (+/-): 6.9650 % / 86.2454 %
||T1||/||T2|| : 0.2699
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 | | 0.157827 |
| 2 3 | 2 1 | 47 | | -0.086830 |
| 3 2 | 1 1 | 31 | | -0.157826 |
| 3 2 | 2 1 | 32 | | 0.086830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.269196 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.206228 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.269195 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.675895 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.273801 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.273801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.052114
Printed all double excitations greater than 0.193091
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= 0.514293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493910 13.439980
2 0.514814 14.008801
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= 0.514814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493910 13.439987
2 0.514814 14.008801
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.563676620479839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8331 %
Double Excitation Contribution (+/-): 0.1879 % / 0.9790 %
||T1||/||T2|| : 9.2031
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 | | 0.646800 |
| 2 3 | 2 1 | 47 | | -0.239540 |
| 3 2 | 1 1 | 31 | | 0.646800 |
| 3 2 | 2 1 | 32 | | -0.239540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026444 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8168 %
Double Excitation Contribution (+/-): 0.2202 % / 1.9630 %
||T1||/||T2|| : 6.6936
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 | | 0.651121 |
| 2 3 | 2 1 | 47 | | -0.229058 |
| 3 2 | 1 1 | 31 | | -0.651121 |
| 3 2 | 2 1 | 32 | | 0.229058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.068366 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.030842 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030842 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033209 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029551
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493925 13.440387
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.584565446187028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8342 %
Double Excitation Contribution (+/-): 0.1878 % / 0.9780 %
||T1||/||T2|| : 9.2075
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 | | 0.646804 |
| 2 3 | 2 1 | 47 | | -0.239550 |
| 3 2 | 1 1 | 31 | | 0.646804 |
| 3 2 | 2 1 | 32 | | -0.239550 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026423 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6926088500
Total MP2 energy: -113.0559603828
Total CC2 energy: -113.0596418298
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5055643 | 13.75710 | 110958.540 | 96.35 |
| ^1A1 | 2 | 0.5412382 | 14.72784 | 118788.049 | 97.28 |
| ^1A1 | 3 | 0.5815205 | 15.82398 | 127628.986 | 97.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4667147 | 12.69995 | 102432.027 | 99.29 |
| ^3A1 | 2 | 0.4752393 | 12.93192 | 104302.969 | 99.08 |
| ^3A1 | 3 | 0.5010549 | 13.63440 | 109968.831 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3901690 | 10.61704 | 85632.192 | 96.59 |
| ^1B1 | 2 | 0.5897244 | 16.04722 | 129429.553 | 94.89 |
| ^1B1 | 3 | 0.6106987 | 16.61796 | 134032.874 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2968036 | 8.07644 | 65140.865 | 99.41 |
| ^3B1 | 2 | 0.5439304 | 14.80110 | 119378.913 | 98.48 |
| ^3B1 | 3 | 0.5824248 | 15.84858 | 127827.462 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3901690 | 10.61704 | 85632.192 | 96.59 |
| ^1B2 | 2 | 0.5897244 | 16.04722 | 129429.553 | 94.89 |
| ^1B2 | 3 | 0.6106987 | 16.61796 | 134032.874 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2968036 | 8.07644 | 65140.865 | 99.41 |
| ^3B2 | 2 | 0.5439304 | 14.80110 | 119378.913 | 98.48 |
| ^3B2 | 3 | 0.5824248 | 15.84858 | 127827.462 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5307696 | 14.44297 | 116490.452 | 97.16 |
| ^1A2 | 2 | 0.5412384 | 14.72785 | 118788.099 | 96.69 |
| ^1A2 | 3 | 0.7962374 | 21.66672 | 174753.904 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5010553 | 13.63441 | 109968.925 | 99.21 |
| ^3A2 | 2 | 0.5299459 | 14.42056 | 116309.689 | 99.00 |
| ^3A2 | 3 | 0.7882291 | 21.44881 | 172996.293 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5540775191
2 ^1A1 -112.5184036492
3 ^1A1 -112.4781213751
1 ^3A1 -112.5929271691
2 ^3A1 -112.5844025301
3 ^3A1 -112.5585869647
1 ^1B1 -112.6694728501
2 ^1B1 -112.4699173888
3 ^1B1 -112.4489431172
1 ^3B1 -112.7628382061
2 ^3B1 -112.5157114734
3 ^3B1 -112.4772170523
1 ^1B2 -112.6694728501
2 ^1B2 -112.4699173888
3 ^1B2 -112.4489431172
1 ^3B2 -112.7628382061
2 ^3B2 -112.5157114734
3 ^3B2 -112.4772170523
1 ^1A2 -112.5288722734
2 ^1A2 -112.5184034199
3 ^1A2 -112.2634044492
1 ^3A2 -112.5585865356
2 ^3A2 -112.5296958867
3 ^3A2 -112.2714127160
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0596418298
Total CCSD energy: -113.0649642068
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5036352 | 13.70461 | 110535.156 | 94.57 |
| ^1A1 | 2 | 0.5288061 | 14.38955 | 116059.516 | 95.14 |
| ^1A1 | 3 | 0.5761672 | 15.67831 | 126454.085 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4579941 | 12.46265 | 100518.086 | 99.13 |
| ^3A1 | 2 | 0.4745198 | 12.91234 | 104145.061 | 98.73 |
| ^3A1 | 3 | 0.4937031 | 13.43435 | 108355.316 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3867048 | 10.52277 | 84871.891 | 94.77 |
| ^1B1 | 2 | 0.5896383 | 16.04488 | 129410.658 | 93.30 |
| ^1B1 | 3 | 0.6096830 | 16.59032 | 133809.940 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2960952 | 8.05716 | 64985.373 | 99.16 |
| ^3B1 | 2 | 0.5455560 | 14.84533 | 119735.700 | 98.41 |
| ^3B1 | 3 | 0.5788260 | 15.75066 | 127037.626 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3867048 | 10.52277 | 84871.891 | 94.77 |
| ^1B2 | 2 | 0.5896383 | 16.04488 | 129410.658 | 93.30 |
| ^1B2 | 3 | 0.6096830 | 16.59032 | 133809.940 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2960952 | 8.05716 | 64985.373 | 99.16 |
| ^3B2 | 2 | 0.5455560 | 14.84533 | 119735.700 | 98.41 |
| ^3B2 | 3 | 0.5788260 | 15.75066 | 127037.626 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5239324 | 14.25693 | 114989.873 | 96.13 |
| ^1A2 | 2 | 0.5288063 | 14.38955 | 116059.562 | 93.89 |
| ^1A2 | 3 | 0.7885194 | 21.45671 | 173060.012 | 93.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4937034 | 13.43435 | 108355.362 | 99.02 |
| ^3A2 | 2 | 0.5174275 | 14.07992 | 113562.211 | 98.32 |
| ^3A2 | 3 | 0.7807496 | 21.24528 | 171354.731 | 98.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5613289735
2 ^1A1 -112.5361581394
3 ^1A1 -112.4887969941
1 ^3A1 -112.6069701032
2 ^3A1 -112.5904443883
3 ^3A1 -112.5712610582
1 ^1B1 -112.6782594159
2 ^1B1 -112.4753258587
3 ^1B1 -112.4552812560
1 ^3B1 -112.7688690567
2 ^3B1 -112.5194082114
3 ^3B1 -112.4861381892
1 ^1B2 -112.6782594159
2 ^1B2 -112.4753258587
3 ^1B2 -112.4552812560
1 ^3B2 -112.7688690567
2 ^3B2 -112.5194082114
3 ^3B2 -112.4861381892
1 ^1A2 -112.5410317881
2 ^1A2 -112.5361579261
3 ^1A2 -112.2764447648
1 ^3A2 -112.5712608484
2 ^3A2 -112.5475366968
3 ^3A2 -112.2842145972
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0649642068
Total CC3 energy: -113.0784905977
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4983955 | 13.56203 | 109385.159 | 93.35 |
| ^1A1 | 2 | 0.5262735 | 14.32063 | 115503.690 | 93.97 |
| ^1A1 | 3 | 0.5720320 | 15.56578 | 125546.521 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4590233 | 12.49066 | 100743.971 | 98.94 |
| ^3A1 | 2 | 0.4697022 | 12.78125 | 103087.713 | 98.48 |
| ^3A1 | 3 | 0.4939247 | 13.44038 | 108403.943 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3836820 | 10.44052 | 84208.467 | 93.67 |
| ^1B1 | 2 | 0.5858058 | 15.94059 | 128569.515 | 90.77 |
| ^1B1 | 3 | 0.6057333 | 16.48284 | 132943.097 | 93.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2945554 | 8.01526 | 64647.436 | 99.00 |
| ^3B1 | 2 | 0.5446336 | 14.82023 | 119533.250 | 97.80 |
| ^3B1 | 3 | 0.5749341 | 15.64475 | 126183.450 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3836820 | 10.44052 | 84208.467 | 93.67 |
| ^1B2 | 2 | 0.5858058 | 15.94059 | 128569.515 | 90.77 |
| ^1B2 | 3 | 0.6057333 | 16.48284 | 132943.097 | 93.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2945554 | 8.01526 | 64647.436 | 99.00 |
| ^3B2 | 2 | 0.5446336 | 14.82023 | 119533.250 | 97.80 |
| ^3B2 | 3 | 0.5749341 | 15.64475 | 126183.450 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5225861 | 14.22029 | 114694.398 | 95.36 |
| ^1A2 | 2 | 0.5262733 | 14.32062 | 115503.637 | 92.26 |
| ^1A2 | 3 | 0.7823115 | 21.28778 | 171697.528 | 26.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4939252 | 13.44039 | 108404.040 | 98.83 |
| ^3A2 | 2 | 0.5148140 | 14.00880 | 112988.607 | 97.82 |
| ^3A2 | 3 | 0.7572696 | 20.60635 | 166201.456 | 6.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5800951385
2 ^1A1 -112.5522170582
3 ^1A1 -112.5064585524
1 ^3A1 -112.6194672874
2 ^3A1 -112.6087884131
3 ^3A1 -112.5845658864
1 ^1B1 -112.6948085872
2 ^1B1 -112.4926847782
3 ^1B1 -112.4727572723
1 ^3B1 -112.7839352016
2 ^3B1 -112.5338570310
3 ^3B1 -112.5035564930
1 ^1B2 -112.6948085872
2 ^1B2 -112.4926847782
3 ^1B2 -112.4727572723
1 ^3B2 -112.7839352016
2 ^3B2 -112.5338570310
3 ^3B2 -112.5035564930
1 ^1A2 -112.5559044656
2 ^1A2 -112.5522172996
3 ^1A2 -112.2961790919
1 ^3A2 -112.5845654462
2 ^3A2 -112.5636766205
3 ^3A2 -112.3212210359
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 21218.724 2132.042
Date and time (Linux) : Wed Oct 9 15:17:15 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 53 minutes 40 seconds
Total wall time used in DALTON: 35 minutes 32 seconds
Date and time (Linux) : Wed Oct 9 15:17:15 2019
Host name : nazare065.cluster
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