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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 17:52:54 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.13733596 Isotope 1
5 : 0.00000000 0.00000000 -1.96266404 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.757279 0.000000 1.000000 0.000000
IC 18.757279 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26943.09 MHz ( 0.898725 cm-1)
@ Nuclear repulsion energy : 14.516129032258 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F 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 0.42270349 1.07440504 3.58382946
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383408 -7.696827 -1.653813 -0.794890 -0.428162
-0.228001
Huckel EWMO eigenvalues for symmetry : 2
-0.746872 -0.293028
Huckel EWMO eigenvalues for symmetry : 3
-0.746872 -0.293028
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:52:54 2019
Host name : nazare020.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 0.22 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -123.972873080 1.51D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.989672
@ MULPOP B 0.65; F -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.061996126 6.93D-01 -8.91D-02 5 1 1 0
Virial theorem: -V/T = 2.012538
@ MULPOP B 0.37; F -0.37;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.080105436 1.55D-01 -1.81D-02 5 1 1 0
Virial theorem: -V/T = 2.001958
@ MULPOP B 0.43; F -0.43;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.082378061 4.89D-02 -2.27D-03 5 1 1 0
Virial theorem: -V/T = 2.003537
@ MULPOP B 0.42; F -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.082866463 2.02D-02 -4.88D-04 5 1 1 0
Virial theorem: -V/T = 2.003478
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 6 -124.082971657 3.48D-03 -1.05D-04 5 1 1 0
Virial theorem: -V/T = 2.003470
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 7 -124.082973984 4.90D-04 -2.33D-06 5 1 1 0
Virial theorem: -V/T = 2.003483
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 8 -124.082974022 5.42D-05 -3.86D-08 5 1 1 0
Virial theorem: -V/T = 2.003481
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 9 -124.082974023 6.95D-06 -3.97D-10 5 1 1 0
Virial theorem: -V/T = 2.003480
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 10 -124.082974023 1.24D-06 -4.89D-12 5 1 1 0
Virial theorem: -V/T = 2.003480
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 11 -124.082974023 3.90D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.082974022564 3.90D-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 -26.27984517 -7.79112615 -1.53447417 -0.70268826 -0.45205039
0.15418163 0.18917121 0.37001757 0.52638902 0.63941931
0.78416626 1.00257221 1.15412069 1.58047782 1.82647572
1.92748769 1.98841702 2.40410951 2.42321527 2.68646986
3.12147611 3.65810513 4.01966588 4.95491138 5.58012063
2 B1 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220
1.14258250 1.80022469 1.87717263 2.08024493 2.40936960
2.92649748 4.08017983 7.42037710 7.51332222 9.09091210
9.15997828
3 B2 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220
1.14258250 1.80022469 1.87717263 2.08024493 2.40936960
2.92649748 4.08017983 7.42037710 7.51332222 9.09091210
9.15997828
4 A2 0.52638902 1.82647572 1.98841702 2.40410951 7.42977582
8.90953556
E(LUMO) : 0.04129143 au (symmetry 2)
- E(HOMO) : -0.45205039 au (symmetry 1)
------------------------------------------
gap : 0.49334182 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.393 0.083
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.082974022564
@ Nuclear repulsion: 14.516129032258
@ Electronic energy: -138.599103054822
@ Final gradient norm: 0.000000389644
Date and time (Linux) : Wed Oct 9 17:52:55 2019
Host name : nazare020.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 B :s 0.0001 0.9982 -0.0073 0.0100 -0.0059 -0.0032 -0.0000
2 B :s 0.0005 -0.0083 0.0855 -0.5191 -0.8375 -0.2364 0.3924
3 B :s -0.0000 0.0025 -0.0042 -0.0161 -0.0110 0.0954 1.0971
4 B :s 0.0001 -0.0015 -0.0139 0.1587 -0.0489 -0.6330 -4.7405
5 B :pz -0.0004 0.0100 0.0936 -0.2322 0.4562 -0.6579 -0.0877
6 B :pz 0.0014 -0.0085 -0.0284 0.0537 -0.0248 0.6010 -0.2046
7 B :pz 0.0004 -0.0032 -0.0249 0.0966 -0.0827 -0.9507 0.2684
8 B :dxx 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528
9 B :dyy 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528
10 B :dzz -0.0000 0.0007 0.0087 -0.0207 0.0131 0.0205 0.1413
11 B :dxx -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182
12 B :dyy -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182
13 B :dzz 0.0004 0.0007 0.0040 -0.0151 0.0138 0.0820 0.8586
14 B :fxxz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135
15 B :fyyz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135
16 B :fzzz -0.0001 -0.0000 0.0041 -0.0068 0.0014 -0.0435 0.0122
17 F :s 0.9949 0.0001 -0.0069 0.0028 0.0002 0.0058 0.0021
18 F :s -0.0179 0.0008 0.9418 0.1759 0.0488 0.2467 0.0463
19 F :s 0.0063 -0.0004 0.0025 -0.0028 -0.0010 -0.0863 -0.0197
20 F :s -0.0005 0.0027 -0.0004 0.0755 0.0225 0.7814 0.0995
21 F :pz -0.0015 -0.0005 -0.0337 0.7605 -0.3930 -0.2370 0.1010
22 F :pz 0.0003 -0.0005 -0.0158 0.0017 0.0039 -0.0030 -0.0579
23 F :pz 0.0012 -0.0011 0.0051 0.0011 -0.0344 -0.0933 0.0928
27 F :dxx 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204
28 F :dyy 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204
29 F :dzz 0.0026 -0.0002 0.0057 -0.0142 0.0033 -0.0627 -0.0015
Orbital 8 9 10 11 12 13 14
1 B :s -0.0211 0.0000 -0.2198 0.4392 0.1541 0.0698 0.0833
2 B :s -0.3576 -0.0000 -1.1864 2.6010 0.5313 0.2977 0.3303
3 B :s -0.2191 0.0000 0.1335 -1.4723 0.1605 0.0173 0.6484
4 B :s 1.0796 -0.0000 -0.0843 3.2640 -1.2222 0.3519 -0.9552
5 B :pz -0.6027 0.0000 -0.4040 -0.2266 -0.2880 3.1837 -3.9391
6 B :pz -1.2575 -0.0000 -0.7156 -0.5221 0.4062 -4.3541 7.8287
7 B :pz 1.4290 -0.0000 -0.0494 -0.0221 -0.4536 -0.0293 1.2399
8 B :dxx -0.0300 0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750
9 B :dyy -0.0300 -0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750
10 B :dzz -0.0250 0.0000 0.0394 -0.1940 0.0823 0.0923 0.1161
11 B :dxx -0.2350 -0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491
12 B :dyy -0.2350 0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491
13 B :dzz 0.0792 0.0000 -0.7992 -1.7562 -0.2325 0.1447 1.5384
14 B :fxxz 0.0673 -0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131
15 B :fyyz 0.0673 0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131
16 B :fzzz 0.1019 0.0000 -0.0293 -0.0169 0.0373 0.3835 -0.4068
17 F :s 0.0121 -0.0000 -0.0604 -0.0363 0.0270 0.0600 0.1661
18 F :s 0.1179 -0.0000 0.0672 -0.0127 -0.0413 0.4868 0.7967
19 F :s 0.1056 -0.0000 0.0487 -0.0046 -0.3158 0.6522 0.8546
20 F :s -0.8360 0.0000 1.2969 1.0681 1.6971 -3.6632 -7.1592
21 F :pz -0.4388 0.0000 -0.0914 -0.0071 -0.2836 0.0311 0.0736
22 F :pz 0.0480 -0.0000 0.2287 0.1251 -1.1156 -0.3295 -0.7153
23 F :pz -0.0241 -0.0000 -1.1332 -0.7839 1.3504 0.7329 2.5350
24 F :dxx 0.0092 -0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566
25 F :dyy 0.0092 0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566
26 F :dzz 0.0085 0.0000 0.0024 0.0007 -0.0272 0.0625 0.0639
27 F :dxx 0.0933 -0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482
28 F :dyy 0.0933 0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482
29 F :dzz 0.0495 -0.0000 0.0469 0.0124 -0.2248 0.5108 0.7418
30 F :fxxz -0.0056 0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429
31 F :fyyz -0.0056 -0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429
32 F :fzzz -0.0026 -0.0000 -0.0161 -0.0078 0.0755 0.0216 0.0415
Orbital 15
8 B :dxx -0.0356
9 B :dyy 0.0356
11 B :dxx 0.0409
12 B :dyy -0.0409
14 B :fxxz -0.4546
15 B :fyyz 0.4546
27 F :dxx -0.1599
28 F :dyy 0.1599
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123
2 B :px 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747
3 B :px 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509
4 B :dxz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729
5 B :dxz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701
6 B :fxxx 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
7 B :fxyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
8 B :fxzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518
9 F :px -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661
10 F :px 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458
11 F :px -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251
13 F :dxz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734
14 F :fxxx -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
15 F :fxyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
16 F :fxzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069
Orbital 8 9 10 11
1 B :px 0.0000 -0.0853 0.3402 -0.4345
2 B :px 0.0000 -0.0888 -5.5178 0.3748
3 B :px 0.0000 0.1412 0.6222 0.2204
4 B :dxz -0.0000 -1.0537 0.0274 0.1617
5 B :dxz 0.0000 0.7222 -0.0984 0.4016
6 B :fxxx -0.2041 -0.0535 0.8680 -0.0800
7 B :fxyy 0.6124 -0.0535 0.8680 -0.0800
8 B :fxzz -0.0000 0.3738 0.7594 0.5113
9 F :px -0.0000 0.0314 -0.0254 -0.1240
10 F :px 0.0000 -0.0770 0.0253 0.3090
11 F :px -0.0000 -0.3564 0.1383 -0.5763
12 F :dxz -0.0000 -0.0119 -0.0017 0.0023
13 F :dxz 0.0000 -0.0712 -0.0614 1.0702
14 F :fxxx -0.0006 0.0108 -0.0019 -0.0226
15 F :fxyy 0.0019 0.0108 -0.0019 -0.0226
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123
2 B :py 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747
3 B :py 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509
4 B :dyz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729
5 B :dyz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701
6 B :fxxy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
7 B :fyyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
8 B :fyzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518
9 F :py -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661
10 F :py 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458
11 F :py -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251
13 F :dyz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734
14 F :fxxy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
15 F :fyyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
16 F :fyzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069
Orbital 8 9 10 11
1 B :py 0.0000 -0.0853 0.3402 -0.4345
2 B :py -0.0000 -0.0888 -5.5178 0.3748
3 B :py 0.0000 0.1412 0.6222 0.2204
4 B :dyz 0.0000 -1.0537 0.0274 0.1617
5 B :dyz 0.0000 0.7222 -0.0984 0.4016
6 B :fxxy 0.6124 -0.0535 0.8680 -0.0800
7 B :fyyy -0.2041 -0.0535 0.8680 -0.0800
8 B :fyzz -0.0000 0.3738 0.7594 0.5113
9 F :py -0.0000 0.0314 -0.0254 -0.1240
10 F :py 0.0000 -0.0770 0.0253 0.3090
11 F :py -0.0000 -0.3564 0.1383 -0.5763
12 F :dyz -0.0000 -0.0119 -0.0017 0.0023
13 F :dyz 0.0000 -0.0712 -0.0614 1.0702
14 F :fxxy 0.0019 0.0108 -0.0019 -0.0226
15 F :fyyy -0.0006 0.0108 -0.0019 -0.0226
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0467 -0.0713 1.1927 0.0861 0.0045 -0.0102
2 B :dxy 1.0234 0.0819 -0.6113 -0.1433 0.0198 0.0429
3 B :fxyz 0.0095 -0.9092 -0.0265 -0.4310 0.0688 0.0565
4 F :dxy 0.0021 0.0069 -0.0000 -0.0080 -0.0275 1.1608
5 F :dxy 0.0147 -0.3197 -0.0596 0.9634 0.0056 -0.5883
6 F :fxyz -0.0006 0.0112 -0.0031 0.0026 1.0015 0.0276
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:52:55 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4436000786891867
Iter. 1: Coupled cluster CC2 energy : -124.4430368425800992
Iter. 2: Coupled cluster CC2 energy : -124.4496978944325321
Iter. 3: Coupled cluster CC2 energy : -124.4533734296685736
Iter. 4: Coupled cluster CC2 energy : -124.4538799350417264
Iter. 5: Coupled cluster CC2 energy : -124.4539477879796578
Iter. 6: Coupled cluster CC2 energy : -124.4540204141045336
Iter. 7: Coupled cluster CC2 energy : -124.4540382746423433
Iter. 8: Coupled cluster CC2 energy : -124.4540319152113881
Iter. 9: Coupled cluster CC2 energy : -124.4540315722380086
Iter. 10: Coupled cluster CC2 energy : -124.4540316407860274
Iter. 11: Coupled cluster CC2 energy : -124.4540314774514655
Iter. 12: Coupled cluster CC2 energy : -124.4540314074846066
Iter. 13: Coupled cluster CC2 energy : -124.4540313503030120
Iter. 14: Coupled cluster CC2 energy : -124.4540313183672424
Iter. 15: Coupled cluster CC2 energy : -124.4540313047217381
Iter. 16: Coupled cluster CC2 energy : -124.4540312989856830
CC2 energy converged to within 0.10D-07 is -124.454031298986
Final 2-norm of the CC vector function: 4.50889370D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0829740226
Total MP2 energy: -124.4436000787
Total CC2 energy: -124.4540312990
+--------------------------------------------+
! 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.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2613212446 7.1109127892
2 0.2669177864 7.2632024379
3 0.3598115658 9.7909707590
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.192710054379361
@@ 1 2 -124.187113512597534
@@ 1 3 -124.094219733229863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5028 %
Double Excitation Contribution : 8.4972 %
||T1||/||T2|| : 3.2816
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 | | 0.655949 |
| 3 3 | 1 1 | 151 | | -0.655941 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | -0.060475 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | 0.060476 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.100785 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.100785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3347 %
Double Excitation Contribution : 10.6653 %
||T1||/||T2|| : 2.8942
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 | | 0.204222 |
| 2 2 | 1 1 | 136 | | 0.624624 |
| 3 3 | 1 1 | 151 | | 0.624524 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.097730 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.164558 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.097716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.189034
Printed all double excitations greater than 0.065316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3595 %
Double Excitation Contribution : 4.6405 %
||T1||/||T2|| : 4.5331
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 | | 0.896209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.049654 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.048709 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.056314 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.056311 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.054773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043084
--------------------------
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.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2514713920 6.8428846652
2 0.2582757829 7.0280415617
3 0.2693398584 7.3291103700
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.202559906995859
@@ 1 2 -124.195755516047399
@@ 1 3 -124.184691440586448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8510 %
Double Excitation Contribution (+/-): 1.6287 % / 1.5203 %
||T1||/||T2|| : 5.5458
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 | | 0.671457 |
| 3 3 | 1 1 | 151 | | 0.671573 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6076 %
Double Excitation Contribution (+/-): 1.0086 % / 2.3838 %
||T1||/||T2|| : 5.3364
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 | | 0.673677 |
| 3 3 | 1 1 | 151 | | -0.673593 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.086445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2348 %
Double Excitation Contribution (+/-): 0.2339 % / 0.5313 %
||T1||/||T2|| : 11.3881
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 | | 0.878181 |
| 1 1 | 3 5 | 111 | | 0.446352 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.018581 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.017560 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.018580 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.017560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017495
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2102516891 5.7212394936
2 0.3850902163 10.4788378304
3 0.4002418059 10.8911335577
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.243779609861434
@@ 2 2 -124.068941082717231
@@ 2 3 -124.053789493067967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5337 %
Double Excitation Contribution : 4.4663 %
||T1||/||T2|| : 4.6249
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 | | -0.208518 |
| 2 1 | 1 5 | 61 | | 0.921904 |
| 2 1 | 2 5 | 62 | | -0.216074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.048611 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066602 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058075 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.048768 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.052219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1939 %
Double Excitation Contribution : 7.8061 %
||T1||/||T2|| : 3.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.781523 |
| 1 2 | 3 1 | 78 | | -0.236308 |
| 2 1 | 1 4 | 46 | | 0.470584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | 0.057670 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.061831 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.057999 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.104232 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | 0.086520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2175 %
Double Excitation Contribution : 7.7825 %
||T1||/||T2|| : 3.4423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.521560 |
| 2 1 | 1 4 | 46 | | 0.729385 |
| 2 1 | 1 5 | 61 | | 0.235347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.070753 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.060341 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.057994 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.070774 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.058590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.192060
Printed all double excitations greater than 0.055794
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1100742539 2.9952728146
2 0.3446744183 9.3790680246
3 0.3729313348 10.1479778345
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.343957045082206
@@ 2 2 -124.109356880651177
@@ 2 3 -124.081099964210566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5370 %
Double Excitation Contribution (+/-): 0.1117 % / 0.3513 %
||T1||/||T2|| : 14.6627
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 | | 0.936457 |
| 2 1 | 2 5 | 62 | | -0.324616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013933 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.016252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2706 %
Double Excitation Contribution (+/-): 0.7624 % / 1.9670 %
||T1||/||T2|| : 5.9698
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 | | 0.910843 |
| 2 1 | 2 4 | 47 | | -0.264268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045844 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042849 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045061 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.034325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4895 %
Double Excitation Contribution (+/-): 0.6790 % / 1.8316 %
||T1||/||T2|| : 6.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.907532 |
| 1 2 | 3 1 | 78 | | -0.301365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.033378 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.055456 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.043043 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.049172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031689
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2102516891 5.7212394936
2 0.3850902163 10.4788378304
3 0.4002418059 10.8911335577
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.243779609861434
@@ 3 2 -124.068941082717231
@@ 3 3 -124.053789493067981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5337 %
Double Excitation Contribution : 4.4663 %
||T1||/||T2|| : 4.6249
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 | | -0.208518 |
| 3 1 | 1 5 | 61 | | 0.921904 |
| 3 1 | 2 5 | 62 | | -0.216074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.048611 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058075 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066602 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.048768 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.052219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1939 %
Double Excitation Contribution : 7.8061 %
||T1||/||T2|| : 3.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.781523 |
| 1 3 | 3 1 | 84 | | -0.236308 |
| 3 1 | 1 4 | 46 | | 0.470584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | 0.057670 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | 0.086520 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.104232 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.061831 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.057999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2175 %
Double Excitation Contribution : 7.7825 %
||T1||/||T2|| : 3.4423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.521560 |
| 3 1 | 1 4 | 46 | | 0.729385 |
| 3 1 | 1 5 | 61 | | 0.235347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.060341 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.070753 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.057994 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.058590 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.070774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.192060
Printed all double excitations greater than 0.055794
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1100742539 2.9952728146
2 0.3446744183 9.3790680246
3 0.3729313348 10.1479778345
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.343957045082220
@@ 3 2 -124.109356880651177
@@ 3 3 -124.081099964210580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5370 %
Double Excitation Contribution (+/-): 0.1117 % / 0.3513 %
||T1||/||T2|| : 14.6627
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 | | 0.936457 |
| 3 1 | 2 5 | 62 | | -0.324616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013933 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.016252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2706 %
Double Excitation Contribution (+/-): 0.7624 % / 1.9670 %
||T1||/||T2|| : 5.9698
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 | | 0.910843 |
| 3 1 | 2 4 | 47 | | -0.264268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045061 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045844 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.034325 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4895 %
Double Excitation Contribution (+/-): 0.6790 % / 1.8316 %
||T1||/||T2|| : 6.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.907532 |
| 1 3 | 3 1 | 84 | | -0.301365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.033378 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.049172 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.055456 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.043043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031689
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2613219346 7.1109315657
2 0.2628816214 7.1533728006
3 0.5469548560 14.8833987316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.192709364355338
@@ 4 2 -124.191149677623187
@@ 4 3 -123.907076443003561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6159 %
Double Excitation Contribution : 10.3841 %
||T1||/||T2|| : 2.9377
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 | | 0.649095 |
| 3 2 | 1 1 | 31 | | 0.649197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.095902 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095888 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.103579 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.103593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.189331
Printed all double excitations greater than 0.064449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2872 %
Double Excitation Contribution : 9.7128 %
||T1||/||T2|| : 3.0489
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 | | -0.651596 |
| 3 2 | 1 1 | 31 | | 0.651693 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.092203 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.092188 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.092188 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.092203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.190039
Printed all double excitations greater than 0.062331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7783 %
Double Excitation Contribution : 10.2217 %
||T1||/||T2|| : 2.9636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.647817 |
| 3 2 | 2 1 | 32 | | 0.647918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.100138 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.100152 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.091279 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.091267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.189503
Printed all double excitations greater than 0.063943
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2582765845 7.0280633734
2 0.2624186085 7.1407735802
3 0.5478667297 14.9082120771
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.195754714480572
@@ 4 2 -124.191612690469952
@@ 4 3 -123.906164569307990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6076 %
Double Excitation Contribution (+/-): 1.0086 % / 2.3838 %
||T1||/||T2|| : 5.3365
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 | | 0.673659 |
| 3 2 | 1 1 | 31 | | 0.673612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041222 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041225 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.045223 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.045221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3552 %
Double Excitation Contribution (+/-): 1.0335 % / 2.6112 %
||T1||/||T2|| : 5.1417
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 | | -0.673382 |
| 3 2 | 1 1 | 31 | | 0.673393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043606 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.043604 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.051600 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.196321
Printed all double excitations greater than 0.038183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0654 %
Double Excitation Contribution (+/-): 1.2835 % / 2.6511 %
||T1||/||T2|| : 4.9412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.671249 |
| 3 2 | 2 1 | 32 | | 0.671080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.039715 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.051133 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.051117 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.046522 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.039726 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.046537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039672
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 : -124.4540312989856830
Iter. 1: Coupled cluster CCSD energy : -124.4416787949448491
Iter. 2: Coupled cluster CCSD energy : -124.4503832861205694
Iter. 3: Coupled cluster CCSD energy : -124.4560908220530138
Iter. 4: Coupled cluster CCSD energy : -124.4553910148378861
Iter. 5: Coupled cluster CCSD energy : -124.4554973828254703
Iter. 6: Coupled cluster CCSD energy : -124.4553793941757505
Iter. 7: Coupled cluster CCSD energy : -124.4553419828735343
Iter. 8: Coupled cluster CCSD energy : -124.4553390006586540
Iter. 9: Coupled cluster CCSD energy : -124.4553407201108826
Iter. 10: Coupled cluster CCSD energy : -124.4553395535943707
Iter. 11: Coupled cluster CCSD energy : -124.4553399476534423
Iter. 12: Coupled cluster CCSD energy : -124.4553397880766568
Iter. 13: Coupled cluster CCSD energy : -124.4553397900705534
CCSD energy converged to within 0.10D-07 is -124.455339790071
Final 2-norm of the CC vector function: 2.15460633D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4540312990
Total CCSD energy: -124.4553397901
+--------------------------------------------+
! 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 0.2891579266 7.8683874377
2 0.3114491847 8.4749634275
3 0.3726475484 10.1402556134
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166181863484582
@@ 1 2 -124.143890605343188
@@ 1 3 -124.082692241708102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9719 %
Double Excitation Contribution : 8.0281 %
||T1||/||T2|| : 3.3847
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 | | 0.657924 |
| 3 3 | 1 1 | 151 | | -0.657924 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.062986 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.057716 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.062986 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.057716 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.062354 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.062354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191804
Printed all double excitations greater than 0.056668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9036 %
Double Excitation Contribution : 7.0964 %
||T1||/||T2|| : 3.6182
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 | | 0.435982 |
| 2 2 | 1 1 | 136 | | 0.567843 |
| 3 3 | 1 1 | 151 | | 0.567843 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.054427 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.054427 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.079385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.192773
Printed all double excitations greater than 0.053278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9254 %
Double Excitation Contribution : 9.0746 %
||T1||/||T2|| : 3.1654
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 | | 0.752905 |
| 1 1 | 2 5 | 110 | | -0.230935 |
| 2 2 | 1 1 | 136 | | -0.341769 |
| 3 3 | 1 1 | 151 | | -0.341769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078726 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.089807 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.087736 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.089807 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.087736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.190710
Printed all double excitations greater than 0.060248
--------------------------
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 0.2742400048 7.4624501373
2 0.2748437571 7.4788790720
3 0.2843466486 7.7374659031
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.181099785234238
@@ 1 2 -124.180496032975228
@@ 1 3 -124.170993141497945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9776 %
Double Excitation Contribution (+/-): 0.1836 % / 0.8389 %
||T1||/||T2|| : 9.8390
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 | | 0.874744 |
| 1 1 | 3 5 | 111 | | 0.453856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 3 | 111 55 | (-) 6160 | 0.004388 |
| 1 1 1 1 | 2 1 4 4 | 83 82 | (-) 3485 | -0.005870 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.010901 |
| 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | 0.008897 |
| 1 1 1 1 | 1 1 5 4 | 109 82 | (-) 5968 | -0.017898 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.005520 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | (+) 6187 | -0.011558 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | (-) 6187 | -0.016951 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | (-) 6523 | -0.004748 |
| 1 1 1 1 | 7 1 5 4 | 115 82 | (-) 6637 | -0.006405 |
| 1 1 1 1 | 14 1 5 4 | 122 82 | (-) 7463 | 0.004541 |
| 1 1 1 1 | 3 2 4 4 | 84 83 | (-) 3569 | 0.004226 |
| 1 1 1 1 | 3 2 5 4 | 111 83 | (-) 6188 | -0.004487 |
| 1 1 1 1 | 1 3 5 4 | 109 84 | (-) 5970 | -0.005050 |
| 1 1 1 1 | 2 3 5 4 | 110 84 | (-) 6079 | -0.006057 |
| 1 1 1 1 | 5 3 5 4 | 113 84 | (+) 6412 | 0.004587 |
| 1 1 1 1 | 6 3 5 4 | 114 84 | (+) 6525 | -0.004098 |
| 1 1 1 1 | 6 3 5 4 | 114 84 | (-) 6525 | -0.004733 |
| 1 1 1 1 | 7 3 5 4 | 115 84 | (+) 6639 | -0.004166 |
| 1 1 1 1 | 8 3 5 4 | 116 84 | (-) 6754 | -0.004762 |
| 1 1 1 1 | 14 3 5 4 | 122 84 | (-) 7465 | 0.005300 |
| 1 1 1 1 | 3 5 5 4 | 111 86 | (-) 6191 | 0.008053 |
| 1 1 1 1 | 7 7 5 4 | 115 88 | (-) 6643 | -0.004444 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.017911 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.015139 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.013112 |
| 1 1 1 1 | 6 1 5 5 | 114 109 | (-) 6550 | -0.008419 |
| 1 1 1 1 | 7 1 5 5 | 115 109 | (-) 6664 | 0.007133 |
| 1 1 1 1 | 8 1 5 5 | 116 109 | (-) 6779 | 0.005371 |
| 1 1 1 1 | 11 1 5 5 | 119 109 | (-) 7130 | -0.009213 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.004059 |
| 1 1 1 1 | 5 3 5 5 | 113 111 | (-) 6439 | 0.010374 |
| 1 1 1 1 | 6 3 5 5 | 114 111 | (-) 6552 | 0.005971 |
| 1 1 1 1 | 7 3 5 5 | 115 111 | (-) 6666 | 0.004773 |
| 1 1 1 1 | 11 3 5 5 | 119 111 | (-) 7132 | -0.008101 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.014309 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.017459 |
| 2 1 2 1 | 2 1 1 4 | 137 82 | (-) 9398 | -0.004823 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | 0.006582 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | 0.007532 |
| 2 1 2 1 | 4 1 1 4 | 139 82 | (+) 9673 | -0.006576 |
| 2 1 2 1 | 4 1 1 4 | 139 82 | (-) 9673 | -0.008439 |
| 2 1 2 1 | 1 3 1 4 | 136 84 | (+) 9264 | 0.008541 |
| 2 1 2 1 | 1 3 1 4 | 136 84 | (-) 9264 | 0.008162 |
| 2 1 2 1 | 4 3 1 4 | 139 84 | (-) 9675 | -0.004281 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.004882 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.011411 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.005690 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | (-) 9291 | 0.005226 |
| 2 1 2 1 | 4 3 1 5 | 139 111 | (-) 9702 | -0.005623 |
| 2 1 2 1 | 1 5 1 5 | 136 113 | (+) 9293 | 0.004186 |
| 2 1 2 1 | 1 5 1 5 | 136 113 | (-) 9293 | 0.005386 |
| 2 1 2 1 | 4 7 1 5 | 139 115 | (-) 9706 | -0.004535 |
| 2 1 2 1 | 1 8 1 5 | 136 116 | (+) 9296 | 0.004058 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.014309 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.017459 |
| 3 1 3 1 | 2 1 1 4 | 152 82 | (-) 11558 | -0.004823 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | 0.006582 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | 0.007532 |
| 3 1 3 1 | 4 1 1 4 | 154 82 | (+) 11863 | -0.006576 |
| 3 1 3 1 | 4 1 1 4 | 154 82 | (-) 11863 | -0.008439 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | (+) 11409 | 0.008541 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | (-) 11409 | 0.008162 |
| 3 1 3 1 | 4 3 1 4 | 154 84 | (-) 11865 | -0.004281 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.004882 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.011411 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.005690 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | (-) 11436 | 0.005226 |
| 3 1 3 1 | 4 3 1 5 | 154 111 | (-) 11892 | -0.005623 |
| 3 1 3 1 | 1 5 1 5 | 151 113 | (+) 11438 | 0.004186 |
| 3 1 3 1 | 1 5 1 5 | 151 113 | (-) 11438 | 0.005386 |
| 3 1 3 1 | 4 7 1 5 | 154 115 | (-) 11896 | -0.004535 |
| 3 1 3 1 | 1 8 1 5 | 151 116 | (+) 11441 | 0.004058 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.013521 |
| 2 2 1 1 | 2 1 5 4 | 62 46 | (-) 15632 | -0.006493 |
| 2 2 1 1 | 3 1 5 4 | 63 46 | (-) 15694 | 0.011832 |
| 2 2 1 1 | 8 1 5 4 | 68 46 | (-) 16019 | 0.004502 |
| 2 2 1 1 | 1 2 5 4 | 61 47 | (-) 15572 | -0.008536 |
| 2 2 1 1 | 2 2 5 4 | 62 47 | (-) 15633 | 0.004643 |
| 2 2 1 1 | 3 2 5 4 | 63 47 | (-) 15695 | -0.007124 |
| 2 2 1 1 | 1 3 5 4 | 61 48 | (-) 15573 | 0.007073 |
| 2 2 1 1 | 3 1 5 5 | 63 61 | (-) 15709 | 0.015060 |
| 2 2 1 1 | 8 1 5 5 | 68 61 | (-) 16034 | 0.005019 |
| 2 2 1 1 | 3 2 5 5 | 63 62 | (-) 15710 | -0.007258 |
| 1 2 2 1 | 1 1 1 4 | 76 46 | (-) 16591 | -0.006169 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.012381 |
| 1 2 2 1 | 3 1 1 5 | 78 61 | (-) 16759 | -0.005079 |
| 1 2 2 1 | 4 1 1 5 | 79 61 | (-) 16837 | -0.004166 |
| 1 2 2 1 | 1 2 1 5 | 76 62 | (-) 16607 | 0.005924 |
| 4 2 3 1 | 1 1 1 5 | 103 61 | (-) 19009 | 0.004166 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.013521 |
| 3 3 1 1 | 2 1 5 4 | 62 46 | (-) 21518 | -0.006493 |
| 3 3 1 1 | 3 1 5 4 | 63 46 | (-) 21580 | 0.011832 |
| 3 3 1 1 | 8 1 5 4 | 68 46 | (-) 21905 | 0.004502 |
| 3 3 1 1 | 1 2 5 4 | 61 47 | (-) 21458 | -0.008536 |
| 3 3 1 1 | 2 2 5 4 | 62 47 | (-) 21519 | 0.004643 |
| 3 3 1 1 | 3 2 5 4 | 63 47 | (-) 21581 | -0.007124 |
| 3 3 1 1 | 1 3 5 4 | 61 48 | (-) 21459 | 0.007073 |
| 3 3 1 1 | 3 1 5 5 | 63 61 | (-) 21595 | 0.015060 |
| 3 3 1 1 | 8 1 5 5 | 68 61 | (-) 21920 | 0.005019 |
| 3 3 1 1 | 3 2 5 5 | 63 62 | (-) 21596 | -0.007258 |
| 4 3 2 1 | 1 1 1 5 | 76 61 | (-) 22492 | 0.004166 |
| 1 3 3 1 | 1 1 1 4 | 82 46 | (-) 22948 | -0.006169 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.012381 |
| 1 3 3 1 | 3 1 1 5 | 84 61 | (-) 23128 | -0.005079 |
| 1 3 3 1 | 4 1 1 5 | 85 61 | (-) 23212 | 0.004166 |
| 1 3 3 1 | 1 2 1 5 | 82 62 | (-) 22964 | 0.005924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.004045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7386 %
Double Excitation Contribution (+/-): 0.3706 % / 0.8909 %
||T1||/||T2|| : 8.8473
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 | | 0.780224 |
| 1 1 | 3 5 | 111 | | 0.401157 |
| 2 2 | 1 1 | 136 | | 0.313129 |
| 3 3 | 1 1 | 151 | | 0.313129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 83 82 | (-) 3485 | -0.005055 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.009565 |
| 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | 0.007581 |
| 1 1 1 1 | 1 1 5 4 | 109 82 | (-) 5968 | -0.015083 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.004601 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | (+) 6187 | -0.010323 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | (-) 6187 | -0.014356 |
| 1 1 1 1 | 7 1 5 4 | 115 82 | (-) 6637 | -0.005613 |
| 1 1 1 1 | 2 3 5 4 | 110 84 | (-) 6079 | -0.004675 |
| 1 1 1 1 | 14 3 5 4 | 122 84 | (-) 7465 | 0.004635 |
| 1 1 1 1 | 3 5 5 4 | 111 86 | (-) 6191 | 0.006977 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.016260 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.013712 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.011781 |
| 1 1 1 1 | 6 1 5 5 | 114 109 | (-) 6550 | -0.007635 |
| 1 1 1 1 | 7 1 5 5 | 115 109 | (-) 6664 | 0.006358 |
| 1 1 1 1 | 8 1 5 5 | 116 109 | (-) 6779 | 0.004819 |
| 1 1 1 1 | 11 1 5 5 | 119 109 | (-) 7130 | -0.008241 |
| 1 1 1 1 | 5 3 5 5 | 113 111 | (-) 6439 | 0.009309 |
| 1 1 1 1 | 6 3 5 5 | 114 111 | (-) 6552 | 0.005314 |
| 1 1 1 1 | 11 3 5 5 | 119 111 | (-) 7132 | -0.007219 |
| 2 1 2 1 | 1 1 1 3 | 136 55 | (-) 9235 | -0.005953 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.008244 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.021055 |
| 2 1 2 1 | 2 1 1 4 | 137 82 | (-) 9398 | -0.006806 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | 0.004814 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | 0.008669 |
| 2 1 2 1 | 4 1 1 4 | 139 82 | (+) 9673 | -0.005329 |
| 2 1 2 1 | 4 1 1 4 | 139 82 | (-) 9673 | -0.007086 |
| 2 1 2 1 | 1 3 1 4 | 136 84 | (-) 9264 | 0.017633 |
| 2 1 2 1 | 2 3 1 4 | 137 84 | (-) 9400 | -0.005187 |
| 2 1 2 1 | 3 3 1 4 | 138 84 | (-) 9537 | 0.005743 |
| 2 1 2 1 | 1 7 1 4 | 136 88 | (-) 9268 | 0.007697 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.022153 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.006434 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | -0.006630 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.004499 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | (+) 9291 | 0.015489 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | (-) 9291 | -0.010533 |
| 2 1 2 1 | 2 3 1 5 | 137 111 | (-) 9427 | 0.006701 |
| 2 1 2 1 | 4 3 1 5 | 139 111 | (-) 9702 | -0.004623 |
| 2 1 2 1 | 1 5 1 5 | 136 113 | (+) 9293 | 0.006274 |
| 2 1 2 1 | 1 7 1 5 | 136 115 | (+) 9295 | 0.006770 |
| 2 1 2 1 | 1 8 1 5 | 136 116 | (+) 9296 | 0.004526 |
| 3 1 3 1 | 1 1 1 3 | 151 55 | (-) 11380 | -0.005953 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.008244 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.021055 |
| 3 1 3 1 | 2 1 1 4 | 152 82 | (-) 11558 | -0.006806 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | 0.004814 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | 0.008669 |
| 3 1 3 1 | 4 1 1 4 | 154 82 | (+) 11863 | -0.005329 |
| 3 1 3 1 | 4 1 1 4 | 154 82 | (-) 11863 | -0.007086 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | (-) 11409 | 0.017633 |
| 3 1 3 1 | 2 3 1 4 | 152 84 | (-) 11560 | -0.005187 |
| 3 1 3 1 | 3 3 1 4 | 153 84 | (-) 11712 | 0.005743 |
| 3 1 3 1 | 1 7 1 4 | 151 88 | (-) 11413 | 0.007697 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.022153 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.006434 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | -0.006630 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.004499 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | (+) 11436 | 0.015489 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | (-) 11436 | -0.010533 |
| 3 1 3 1 | 2 3 1 5 | 152 111 | (-) 11587 | 0.006701 |
| 3 1 3 1 | 4 3 1 5 | 154 111 | (-) 11892 | -0.004623 |
| 3 1 3 1 | 1 5 1 5 | 151 113 | (+) 11438 | 0.006274 |
| 3 1 3 1 | 1 7 1 5 | 151 115 | (+) 11440 | 0.006770 |
| 3 1 3 1 | 1 8 1 5 | 151 116 | (+) 11441 | 0.004526 |
| 2 2 2 2 | 3 1 1 1 | 138 136 | (-) 9589 | -0.007195 |
| 2 2 2 2 | 4 1 1 1 | 139 136 | (-) 9727 | 0.010170 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.019083 |
| 3 2 3 2 | 3 1 1 1 | 153 136 | (+) 11764 | -0.005962 |
| 3 2 3 2 | 3 1 1 1 | 153 136 | (-) 11764 | -0.005426 |
| 3 2 3 2 | 4 1 1 1 | 154 136 | (+) 11917 | 0.006074 |
| 3 2 3 2 | 4 1 1 1 | 154 136 | (-) 11917 | 0.007442 |
| 3 2 3 2 | 1 3 1 1 | 151 138 | (+) 11463 | -0.005962 |
| 3 2 3 2 | 1 3 1 1 | 151 138 | (-) 11463 | 0.005426 |
| 3 2 3 2 | 1 4 1 1 | 151 139 | (+) 11464 | 0.006074 |
| 3 2 3 2 | 1 4 1 1 | 151 139 | (-) 11464 | -0.007442 |
| 3 3 3 3 | 3 1 1 1 | 153 151 | (-) 11779 | -0.007195 |
| 3 3 3 3 | 4 1 1 1 | 154 151 | (-) 11932 | 0.010170 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.013530 |
| 2 2 1 1 | 2 1 5 4 | 62 46 | (-) 15632 | -0.006959 |
| 2 2 1 1 | 3 1 5 4 | 63 46 | (-) 15694 | 0.010836 |
| 2 2 1 1 | 1 2 5 4 | 61 47 | (-) 15572 | -0.007225 |
| 2 2 1 1 | 3 2 5 4 | 63 47 | (-) 15695 | -0.006347 |
| 2 2 1 1 | 1 3 5 4 | 61 48 | (-) 15573 | 0.005377 |
| 2 2 1 1 | 3 1 5 5 | 63 61 | (-) 15709 | 0.012518 |
| 2 2 1 1 | 3 2 5 5 | 63 62 | (-) 15710 | -0.006353 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.005108 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.013530 |
| 3 3 1 1 | 2 1 5 4 | 62 46 | (-) 21518 | -0.006959 |
| 3 3 1 1 | 3 1 5 4 | 63 46 | (-) 21580 | 0.010836 |
| 3 3 1 1 | 1 2 5 4 | 61 47 | (-) 21458 | -0.007225 |
| 3 3 1 1 | 3 2 5 4 | 63 47 | (-) 21581 | -0.006347 |
| 3 3 1 1 | 1 3 5 4 | 61 48 | (-) 21459 | 0.005377 |
| 3 3 1 1 | 3 1 5 5 | 63 61 | (-) 21595 | 0.012518 |
| 3 3 1 1 | 3 2 5 5 | 63 62 | (-) 21596 | -0.006353 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.005108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.004493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3808 %
Double Excitation Contribution (+/-): 0.7464 % / 1.8728 %
||T1||/||T2|| : 6.0975
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 | | 0.676149 |
| 3 3 | 1 1 | 151 | | -0.676148 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.033514 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.033264 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.033514 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.033264 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.049821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032368
*******************************************************************************
--------------------------
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 0.2139804940 5.8227054355
2 0.3906211782 10.6293429610
3 0.4076497891 11.0927150354
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.241359296075970
@@ 2 2 -124.064718611852285
@@ 2 3 -124.047690000930515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8438 %
Double Excitation Contribution : 6.1562 %
||T1||/||T2|| : 3.9043
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 | | 0.917030 |
| 2 1 | 2 5 | 62 | | -0.223294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079028 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065326 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.063858 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065290 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062196 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3862 %
Double Excitation Contribution : 9.6138 %
||T1||/||T2|| : 3.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.765947 |
| 1 2 | 3 1 | 78 | | -0.287326 |
| 2 1 | 1 4 | 46 | | 0.453892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098383 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065950 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.093966 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.078442 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.081263 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.070160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190143
Printed all double excitations greater than 0.062012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7625 %
Double Excitation Contribution : 10.2375 %
||T1||/||T2|| : 2.9611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.505500 |
| 1 2 | 3 1 | 78 | | 0.199802 |
| 2 1 | 1 4 | 46 | | 0.726225 |
| 2 1 | 1 5 | 61 | | 0.195324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.102804 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.099900 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.076735 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.070469 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.073310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.189486
Printed all double excitations greater than 0.063992
*******************************************************************************
--------------------------
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 0.1180458667 3.2121914329
2 0.3535381699 9.6202629741
3 0.3773515485 10.2682579680
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.337293923378780
@@ 2 2 -124.101801620167890
@@ 2 3 -124.077988241587093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3836 %
Double Excitation Contribution (+/-): 0.0909 % / 0.5255 %
||T1||/||T2|| : 12.6973
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 | | 0.935344 |
| 2 1 | 2 5 | 62 | | -0.324758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.019079 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1628 %
Double Excitation Contribution (+/-): 0.4988 % / 2.3384 %
||T1||/||T2|| : 5.8520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.252785 |
| 2 1 | 1 4 | 46 | | 0.889940 |
| 2 1 | 2 4 | 47 | | -0.260228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.047020 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.039170 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.047223 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.049113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6889 %
Double Excitation Contribution (+/-): 0.3761 % / 1.9350 %
||T1||/||T2|| : 6.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.873071 |
| 1 2 | 3 1 | 78 | | -0.347732 |
| 2 1 | 1 4 | 46 | | 0.248432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.041415 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.040454 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.038213 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.031155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030404
*******************************************************************************
--------------------------
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 0.2139804940 5.8227054355
2 0.3906211782 10.6293429610
3 0.4076497891 11.0927150354
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.241359296075984
@@ 3 2 -124.064718611852285
@@ 3 3 -124.047690000930515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8438 %
Double Excitation Contribution : 6.1562 %
||T1||/||T2|| : 3.9043
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 | | 0.917030 |
| 3 1 | 2 5 | 62 | | -0.223294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079028 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065326 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062196 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.063858 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065290 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3862 %
Double Excitation Contribution : 9.6138 %
||T1||/||T2|| : 3.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.765947 |
| 1 3 | 3 1 | 84 | | -0.287326 |
| 3 1 | 1 4 | 46 | | 0.453892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098383 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065950 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.081263 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.070160 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.093966 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.078442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190143
Printed all double excitations greater than 0.062012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7625 %
Double Excitation Contribution : 10.2375 %
||T1||/||T2|| : 2.9611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.505500 |
| 1 3 | 3 1 | 84 | | 0.199802 |
| 3 1 | 1 4 | 46 | | 0.726225 |
| 3 1 | 1 5 | 61 | | 0.195324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.102804 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.099900 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.073310 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.076735 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.070469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.189486
Printed all double excitations greater than 0.063992
*******************************************************************************
--------------------------
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 0.1180458667 3.2121914329
2 0.3535381699 9.6202629741
3 0.3773515485 10.2682579680
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.337293923378795
@@ 3 2 -124.101801620167890
@@ 3 3 -124.077988241587093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3836 %
Double Excitation Contribution (+/-): 0.0909 % / 0.5255 %
||T1||/||T2|| : 12.6973
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 | | 0.935344 |
| 3 1 | 2 5 | 62 | | -0.324758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.019079 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1628 %
Double Excitation Contribution (+/-): 0.4988 % / 2.3384 %
||T1||/||T2|| : 5.8520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.252785 |
| 3 1 | 1 4 | 46 | | 0.889940 |
| 3 1 | 2 4 | 47 | | -0.260228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.047020 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.039170 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.047223 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.049113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6889 %
Double Excitation Contribution (+/-): 0.3761 % / 1.9350 %
||T1||/||T2|| : 6.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.873071 |
| 1 3 | 3 1 | 84 | | -0.347732 |
| 3 1 | 1 4 | 46 | | 0.248432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.031155 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.038213 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.041415 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.040454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030404
*******************************************************************************
--------------------------
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 0.2891562641 7.8683421998
2 0.2918670530 7.9421065180
3 0.4187760358 11.3954756067
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.166183525947332
@@ 4 2 -124.163472737047172
@@ 4 3 -124.036563754320227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8211 %
Double Excitation Contribution : 9.1789 %
||T1||/||T2|| : 3.1456
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 | | 0.653794 |
| 3 2 | 1 1 | 31 | | 0.653794 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.095039 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.062602 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.065478 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.062602 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.065478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190600
Printed all double excitations greater than 0.060593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5712 %
Double Excitation Contribution : 7.4288 %
||T1||/||T2|| : 3.5300
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 | | -0.660282 |
| 3 2 | 1 1 | 31 | | 0.660282 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.063775 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.058117 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.055932 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.055932 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.055932 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.063775 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.058117 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.055932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2679 %
Double Excitation Contribution : 90.7321 %
||T1||/||T2|| : 0.3196
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 | | 0.088670 |
| 3 2 | 1 1 | 31 | | 0.088670 |
| 4 1 | 1 5 | 25 | | -0.269691 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.845410 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.264516 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.264516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.060886
Printed all double excitations greater than 0.190507
*******************************************************************************
--------------------------
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 0.2843476230 7.7374924180
2 0.2884638915 7.8495017827
3 0.3969068892 10.8003858589
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.170992167092791
@@ 4 2 -124.166875898555830
@@ 4 3 -124.058432900821018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3807 %
Double Excitation Contribution (+/-): 0.7467 % / 1.8726 %
||T1||/||T2|| : 6.0974
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 | | 0.676146 |
| 3 2 | 1 1 | 31 | | 0.676146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.033533 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.033261 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.033533 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.033261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7435 %
Double Excitation Contribution (+/-): 0.7605 % / 2.4959 %
||T1||/||T2|| : 5.4505
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 | | -0.674927 |
| 3 2 | 1 1 | 31 | | 0.674927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.056061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8832 %
Double Excitation Contribution (+/-): 2.9355 % / 88.1813 %
||T1||/||T2|| : 0.3122
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 | | -0.205450 |
| 3 2 | 1 1 | 31 | | 0.205450 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.829858 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.277045 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.277045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.059609
Printed all double excitations greater than 0.190910
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 : -124.4553397900705534
Iter. 1: Coupled cluster CC3 energy : -124.4713666064158701
Iter. 2: Coupled cluster CC3 energy : -124.4704133228345739
Iter. 3: Coupled cluster CC3 energy : -124.4714772053373224
Iter. 4: Coupled cluster CC3 energy : -124.4719599748108578
Iter. 5: Coupled cluster CC3 energy : -124.4719390118811617
Iter. 6: Coupled cluster CC3 energy : -124.4719041135614788
Iter. 7: Coupled cluster CC3 energy : -124.4719146788392408
Iter. 8: Coupled cluster CC3 energy : -124.4719131404505532
Iter. 9: Coupled cluster CC3 energy : -124.4719132127078325
Iter. 10: Coupled cluster CC3 energy : -124.4719133400552948
Iter. 11: Coupled cluster CC3 energy : -124.4719133243394964
Iter. 12: Coupled cluster CC3 energy : -124.4719133266475097
CC3 energy converged to within 0.10D-07 is -124.471913326648
Final 2-norm of the CC vector function: 5.25340862D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4553397901
Total CC3 energy: -124.4719133266
+--------------------------------------------+
! 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= 0.372648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2708775461 7.3709529816
2 0.2840817542 7.7302577599
3 0.3623828465 9.8609388677
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.201035780515582
@@ 1 2 -124.187831572472618
@@ 1 3 -124.109530480131326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4484 %
Double Excitation Contribution : 14.5516 %
||T1||/||T2|| : 2.4232
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 | | 0.631027 |
| 3 3 | 1 1 | 151 | | -0.631027 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.098889 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.082649 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.098889 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.082649 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113604 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.113604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.184877
Printed all double excitations greater than 0.076293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4230 %
Double Excitation Contribution : 16.5770 %
||T1||/||T2|| : 2.2433
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 | | 0.363489 |
| 2 2 | 1 1 | 136 | | 0.552087 |
| 3 3 | 1 1 | 151 | | 0.552087 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.092734 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.092734 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108258 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.196600 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.108258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
Printed all single excitations greater than 0.182672
Printed all double excitations greater than 0.081430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0077 %
Double Excitation Contribution : 12.9923 %
||T1||/||T2|| : 2.5878
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 | | 0.819476 |
| 1 1 | 2 5 | 110 | | -0.253305 |
| 2 2 | 1 1 | 136 | | -0.205958 |
| 3 3 | 1 1 | 151 | | -0.205958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.087282 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.080454 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.123015 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.107455 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.123015 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.107455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.186556
Printed all double excitations greater than 0.072090
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= 0.362383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271015 7.374704
2 0.284338 7.737235
3 0.362451 9.862805
Converged root to diff. -0.000069 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.109461889387248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5020 %
Double Excitation Contribution : 14.4980 %
||T1||/||T2|| : 2.4285
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 | | 0.631237 |
| 3 3 | 1 1 | 151 | | -0.631237 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.098649 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.082488 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.098649 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.082488 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113170 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.113170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.184935
Printed all double excitations greater than 0.076152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5305 %
Double Excitation Contribution : 16.4695 %
||T1||/||T2|| : 2.2521
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 | | 0.363790 |
| 2 2 | 1 1 | 136 | | 0.552480 |
| 3 3 | 1 1 | 151 | | 0.552480 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.092439 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.092439 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.107752 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.195397 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.107752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9063
Printed all single excitations greater than 0.182790
Printed all double excitations greater than 0.081165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0291 %
Double Excitation Contribution : 12.9709 %
||T1||/||T2|| : 2.5903
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 | | 0.819117 |
| 1 1 | 2 5 | 110 | | -0.253329 |
| 2 2 | 1 1 | 136 | | -0.206862 |
| 3 3 | 1 1 | 151 | | -0.206862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.087229 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.080137 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.122907 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.107408 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.122907 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.107408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.186579
Printed all double excitations greater than 0.072030
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= 0.284338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272021 7.402073
2 0.286127 7.785918
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= 0.286127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271998 7.401444
2 0.286092 7.784960
Converged root to diff. 0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.185821297338819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8881 %
Double Excitation Contribution : 14.1119 %
||T1||/||T2|| : 2.4670
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 | | 0.632813 |
| 3 3 | 1 1 | 151 | | -0.632813 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.096784 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.081385 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.096784 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.081385 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110224 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.110224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.185352
Printed all double excitations greater than 0.075132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2617 %
Double Excitation Contribution : 15.7383 %
||T1||/||T2|| : 2.3139
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 | | 0.365684 |
| 2 2 | 1 1 | 136 | | 0.555174 |
| 3 3 | 1 1 | 151 | | 0.555174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.090303 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.090303 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.104247 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.187252 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.104247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9073
Printed all single excitations greater than 0.183588
Printed all double excitations greater than 0.079343
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272167 7.406038
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272166 7.406023
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.199746971100026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9523 %
Double Excitation Contribution : 14.0477 %
||T1||/||T2|| : 2.4736
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 | | 0.633065 |
| 3 3 | 1 1 | 151 | | -0.633065 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.096520 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.081203 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.096520 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.081203 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.109705 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.109705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.185421
Printed all double excitations greater than 0.074961
--------------------------
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= 0.284347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629308749 7.1547130573
2 0.2700391215 7.3481382857
3 0.2700610026 7.3487337025
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.208982451758132
@@ 1 2 -124.201874205191103
@@ 1 3 -124.201852324024728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8638 %
Double Excitation Contribution (+/-): 2.5875 % / 2.5488 %
||T1||/||T2|| : 4.2976
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 | | 0.662227 |
| 3 3 | 1 1 | 151 | | 0.662227 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050923 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049831 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050923 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049831 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.045327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5097 %
Double Excitation Contribution (+/-): 0.2873 % / 1.2030 %
||T1||/||T2|| : 8.1302
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 | | 0.881033 |
| 1 1 | 3 5 | 111 | | 0.445073 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.026036 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.026036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5664 %
Double Excitation Contribution (+/-): 1.5021 % / 3.9315 %
||T1||/||T2|| : 4.1718
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 | | 0.663550 |
| 3 3 | 1 1 | 151 | | -0.663550 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050473 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.051483 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.050473 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.051483 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.102151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046620
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= 0.270061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263031 7.157445
2 0.270103 7.349864
3 0.270183 7.352056
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= 0.270183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263033 7.157478
2 0.270102 7.349855
3 0.270184 7.352087
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.201729078592763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8945 %
Double Excitation Contribution (+/-): 2.5656 % / 2.5400 %
||T1||/||T2|| : 4.3112
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 | | 0.662331 |
| 3 3 | 1 1 | 151 | | 0.662331 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050763 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049692 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050763 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049692 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5120 %
Double Excitation Contribution (+/-): 0.2867 % / 1.2013 %
||T1||/||T2|| : 8.1367
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 | | 0.881035 |
| 1 1 | 3 5 | 111 | | 0.445091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025985 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5978 %
Double Excitation Contribution (+/-): 1.4945 % / 3.9077 %
||T1||/||T2|| : 4.1846
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 | | 0.663678 |
| 3 3 | 1 1 | 151 | | -0.663678 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050325 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.051359 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.050325 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.051359 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.101517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046485
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= 0.270102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263032 7.157457
2 0.270102 7.349861
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.201810914864112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8945 %
Double Excitation Contribution (+/-): 2.5656 % / 2.5400 %
||T1||/||T2|| : 4.3112
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 | | 0.662331 |
| 3 3 | 1 1 | 151 | | 0.662331 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050763 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049692 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050763 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049692 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5120 %
Double Excitation Contribution (+/-): 0.2867 % / 1.2013 %
||T1||/||T2|| : 8.1367
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 | | 0.881035 |
| 1 1 | 3 5 | 111 | | 0.445091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025985 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024397
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263083 7.158856
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.208830185448235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9093 %
Double Excitation Contribution (+/-): 2.5555 % / 2.5352 %
||T1||/||T2|| : 4.3178
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 | | 0.662391 |
| 3 3 | 1 1 | 151 | | 0.662391 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050690 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049620 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050690 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049620 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.091943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045125
*******************************************************************************
--------------------------
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= 0.407650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2111151780 5.7447362207
2 0.3735044832 10.1635739976
3 0.3930111211 10.6943766155
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.260798148663767
@@ 2 2 -124.098408843406148
@@ 2 3 -124.078902205531861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0159 %
Double Excitation Contribution : 7.9841 %
||T1||/||T2|| : 3.3948
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 | | 0.908788 |
| 2 1 | 2 5 | 62 | | -0.215629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.072485 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.063391 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081460 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065610 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.075629 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.076226 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065372 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4043 %
Double Excitation Contribution : 25.5957 %
||T1||/||T2|| : 1.7050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.453104 |
| 1 2 | 3 1 | 78 | | -0.183109 |
| 2 1 | 1 4 | 46 | | 0.673990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163726 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119311 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.144290 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.264489 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.103764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.172516
Printed all double excitations greater than 0.101184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2407 %
Double Excitation Contribution : 18.7593 %
||T1||/||T2|| : 2.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.708175 |
| 1 2 | 3 1 | 78 | | 0.293202 |
| 2 1 | 1 4 | 46 | | 0.418578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.119050 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.127369 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.102319 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.110479 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.095706 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.135491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.180267
Printed all double excitations greater than 0.086624
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= 0.393011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211170 5.746218
2 0.373755 10.170380
3 0.393164 10.698544
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= 0.393164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211169 5.746203
2 0.373752 10.170310
3 0.393163 10.698501
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.078750629070441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0351 %
Double Excitation Contribution : 7.9649 %
||T1||/||T2|| : 3.3993
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 | | 0.908882 |
| 2 1 | 2 5 | 62 | | -0.215680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.072189 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.063074 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081477 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065646 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.075514 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.076126 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065350 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6427 %
Double Excitation Contribution : 25.3573 %
||T1||/||T2|| : 1.7157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.457117 |
| 1 2 | 3 1 | 78 | | -0.184622 |
| 2 1 | 1 4 | 46 | | 0.672798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163388 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119091 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.142480 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.262246 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.102668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172792
Printed all double excitations greater than 0.100712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3488 %
Double Excitation Contribution : 18.6512 %
||T1||/||T2|| : 2.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.706826 |
| 1 2 | 3 1 | 78 | | 0.292466 |
| 2 1 | 1 4 | 46 | | 0.422210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.118435 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.126628 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.101808 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.109744 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.094938 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.133995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.180387
Printed all double excitations greater than 0.086374
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= 0.373752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211239 5.748119
2 0.374071 10.178988
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= 0.374071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211238 5.748089
2 0.374066 10.178850
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.097847458695682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0600 %
Double Excitation Contribution : 7.9400 %
||T1||/||T2|| : 3.4051
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 | | 0.909001 |
| 2 1 | 2 5 | 62 | | -0.215777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071808 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062660 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081496 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065676 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.075361 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.076008 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065323 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191896
Printed all double excitations greater than 0.056356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9418 %
Double Excitation Contribution : 25.0582 %
||T1||/||T2|| : 1.7294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.462345 |
| 1 2 | 3 1 | 78 | | -0.186548 |
| 2 1 | 1 4 | 46 | | 0.671138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163197 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.118843 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.140127 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.259280 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.101189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.173138
Printed all double excitations greater than 0.100116
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211785 5.762962
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211783 5.762920
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.260129902169311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2431 %
Double Excitation Contribution : 7.7569 %
||T1||/||T2|| : 3.4484
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 | | 0.909873 |
| 2 1 | 2 5 | 62 | | -0.216464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068969 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059631 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081617 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065884 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.074250 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.075110 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065111 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055702
*******************************************************************************
--------------------------
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= 0.377352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194614569 3.2507116024
2 0.3384137300 9.2087060281
3 0.3714188089 10.1068199116
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.352451869732036
@@ 2 2 -124.133499596679641
@@ 2 3 -124.100494517756005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1185 %
Double Excitation Contribution (+/-): 0.1445 % / 0.7370 %
||T1||/||T2|| : 10.6040
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 | | 0.936596 |
| 2 1 | 2 5 | 62 | | -0.317836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019549 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022586 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023431 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.019153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6905 %
Double Excitation Contribution (+/-): 1.8153 % / 6.4942 %
||T1||/||T2|| : 3.3218
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 | | 0.891777 |
| 2 1 | 2 4 | 47 | | -0.265336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067998 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.094477 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.115658 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.071395 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.066531 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.090234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2423 %
Double Excitation Contribution (+/-): 1.0785 % / 4.6792 %
||T1||/||T2|| : 4.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.876403 |
| 1 2 | 3 1 | 78 | | -0.376446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.054560 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.051222 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.064470 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.057674 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.052744 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.064859 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.050575 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.058611 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.061982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194157
Printed all double excitations greater than 0.047990
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= 0.371419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119468 3.250882
2 0.338513 9.211411
3 0.371460 10.107940
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.100453361444423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1192 %
Double Excitation Contribution (+/-): 0.1443 % / 0.7365 %
||T1||/||T2|| : 10.6079
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 | | 0.936595 |
| 2 1 | 2 5 | 62 | | -0.317850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019516 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022596 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023437 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.019132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7454 %
Double Excitation Contribution (+/-): 1.7980 % / 6.4566 %
||T1||/||T2|| : 3.3338
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 | | 0.891966 |
| 2 1 | 2 4 | 47 | | -0.265399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067992 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.093728 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.114927 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.071309 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.066472 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.089676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2814 %
Double Excitation Contribution (+/-): 1.0676 % / 4.6510 %
||T1||/||T2|| : 4.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.876477 |
| 1 2 | 3 1 | 78 | | -0.376306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.053883 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.050671 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.064364 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.057603 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.052485 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.064745 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.050442 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.058484 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.061406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047827
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= 0.338513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119514 3.252148
2 0.339026 9.225361
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= 0.339026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119514 3.252148
2 0.339027 9.225401
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.132886079780334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1248 %
Double Excitation Contribution (+/-): 0.1431 % / 0.7321 %
||T1||/||T2|| : 10.6424
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 | | 0.936574 |
| 2 1 | 2 5 | 62 | | -0.317980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019337 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022553 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023416 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.018970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0458 %
Double Excitation Contribution (+/-): 1.7054 % / 6.2488 %
||T1||/||T2|| : 3.4018
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 | | 0.892996 |
| 2 1 | 2 4 | 47 | | -0.265735 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.068243 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.089661 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.110797 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.070907 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.066186 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.086064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119776 3.259277
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119776 3.259277
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.352137106906071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1558 %
Double Excitation Contribution (+/-): 0.1364 % / 0.7079 %
||T1||/||T2|| : 10.8375
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 | | 0.936446 |
| 2 1 | 2 5 | 62 | | -0.318747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022393 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018376
*******************************************************************************
--------------------------
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= 0.407650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2111151780 5.7447362207
2 0.3735044832 10.1635739976
3 0.3930111211 10.6943766155
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.260798148663767
@@ 3 2 -124.098408843406133
@@ 3 3 -124.078902205531861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0159 %
Double Excitation Contribution : 7.9841 %
||T1||/||T2|| : 3.3948
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 | | 0.908788 |
| 3 1 | 2 5 | 62 | | -0.215629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.063391 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.072485 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081460 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065610 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065372 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.075629 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.076226 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4043 %
Double Excitation Contribution : 25.5957 %
||T1||/||T2|| : 1.7050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.453104 |
| 1 3 | 3 1 | 84 | | -0.183109 |
| 3 1 | 1 4 | 46 | | 0.673990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163726 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119311 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.264489 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.144290 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.103764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.172516
Printed all double excitations greater than 0.101184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2407 %
Double Excitation Contribution : 18.7593 %
||T1||/||T2|| : 2.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.708175 |
| 1 3 | 3 1 | 84 | | 0.293202 |
| 3 1 | 1 4 | 46 | | 0.418578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.095706 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.110479 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.119050 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.127369 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.102319 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.135491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.180267
Printed all double excitations greater than 0.086624
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= 0.393011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211170 5.746218
2 0.373755 10.170380
3 0.393164 10.698544
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= 0.393164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211169 5.746203
2 0.373752 10.170310
3 0.393163 10.698501
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.078750629070441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0351 %
Double Excitation Contribution : 7.9649 %
||T1||/||T2|| : 3.3993
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 | | 0.908882 |
| 3 1 | 2 5 | 62 | | -0.215680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.063074 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.072189 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081477 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065646 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065350 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.075514 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.076126 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6427 %
Double Excitation Contribution : 25.3573 %
||T1||/||T2|| : 1.7157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.457117 |
| 1 3 | 3 1 | 84 | | -0.184622 |
| 3 1 | 1 4 | 46 | | 0.672798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163388 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119091 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.262246 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.142480 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.102668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172792
Printed all double excitations greater than 0.100712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3488 %
Double Excitation Contribution : 18.6512 %
||T1||/||T2|| : 2.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.706826 |
| 1 3 | 3 1 | 84 | | 0.292466 |
| 3 1 | 1 4 | 46 | | 0.422210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.094938 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.109744 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.118435 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.126628 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.101808 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.133995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.180387
Printed all double excitations greater than 0.086374
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= 0.373752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211239 5.748119
2 0.374071 10.178988
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= 0.374071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211238 5.748089
2 0.374066 10.178850
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.097847458695682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0600 %
Double Excitation Contribution : 7.9400 %
||T1||/||T2|| : 3.4051
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 | | 0.909001 |
| 3 1 | 2 5 | 62 | | -0.215777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062660 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071808 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081496 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065676 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065323 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.075361 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.076008 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191896
Printed all double excitations greater than 0.056356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9418 %
Double Excitation Contribution : 25.0582 %
||T1||/||T2|| : 1.7294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.462345 |
| 1 3 | 3 1 | 84 | | -0.186548 |
| 3 1 | 1 4 | 46 | | 0.671138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163197 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.118843 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.259280 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.140127 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.101189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.173138
Printed all double excitations greater than 0.100116
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211785 5.762962
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211783 5.762920
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.260129902169297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2431 %
Double Excitation Contribution : 7.7569 %
||T1||/||T2|| : 3.4484
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 | | 0.909873 |
| 3 1 | 2 5 | 62 | | -0.216464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059631 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068969 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081617 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065884 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065111 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.074250 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.075110 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055702
*******************************************************************************
--------------------------
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= 0.377352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194614569 3.2507116024
2 0.3384137300 9.2087060281
3 0.3714188089 10.1068199116
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.352451869732036
@@ 3 2 -124.133499596679627
@@ 3 3 -124.100494517756005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1185 %
Double Excitation Contribution (+/-): 0.1445 % / 0.7370 %
||T1||/||T2|| : 10.6040
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 | | 0.936596 |
| 3 1 | 2 5 | 62 | | -0.317836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019549 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022586 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023431 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6905 %
Double Excitation Contribution (+/-): 1.8153 % / 6.4942 %
||T1||/||T2|| : 3.3218
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 | | 0.891777 |
| 3 1 | 2 4 | 47 | | -0.265336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067998 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.071395 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.066531 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.115658 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.094477 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.090234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2423 %
Double Excitation Contribution (+/-): 1.0785 % / 4.6792 %
||T1||/||T2|| : 4.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.876403 |
| 1 3 | 3 1 | 84 | | -0.376446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.052744 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.058611 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.064859 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.051222 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.064470 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.057674 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.054560 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.061982 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.050575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194157
Printed all double excitations greater than 0.047990
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= 0.371419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119468 3.250882
2 0.338513 9.211411
3 0.371460 10.107940
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.100453361444423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1192 %
Double Excitation Contribution (+/-): 0.1443 % / 0.7365 %
||T1||/||T2|| : 10.6079
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 | | 0.936595 |
| 3 1 | 2 5 | 62 | | -0.317850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019516 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022596 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023437 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7454 %
Double Excitation Contribution (+/-): 1.7980 % / 6.4566 %
||T1||/||T2|| : 3.3338
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 | | 0.891966 |
| 3 1 | 2 4 | 47 | | -0.265399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067992 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.071309 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.066472 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.114927 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.093728 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.089676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2814 %
Double Excitation Contribution (+/-): 1.0676 % / 4.6510 %
||T1||/||T2|| : 4.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.876477 |
| 1 3 | 3 1 | 84 | | -0.376306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.052485 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.058484 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.064745 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.050671 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.064364 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.057603 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.053883 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.061406 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.050442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047827
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= 0.338513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119514 3.252148
2 0.339026 9.225361
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= 0.339026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119514 3.252148
2 0.339027 9.225401
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.132886079780334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1248 %
Double Excitation Contribution (+/-): 0.1431 % / 0.7321 %
||T1||/||T2|| : 10.6424
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 | | 0.936574 |
| 3 1 | 2 5 | 62 | | -0.317980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019337 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022553 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023416 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.018970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0458 %
Double Excitation Contribution (+/-): 1.7054 % / 6.2488 %
||T1||/||T2|| : 3.4018
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 | | 0.892996 |
| 3 1 | 2 4 | 47 | | -0.265735 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.068243 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.070907 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.066186 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.110797 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.089661 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.086064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119776 3.259277
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119776 3.259277
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.352137106906071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1558 %
Double Excitation Contribution (+/-): 0.1364 % / 0.7079 %
||T1||/||T2|| : 10.8375
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 | | 0.936446 |
| 3 1 | 2 5 | 62 | | -0.318747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022393 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018376
*******************************************************************************
--------------------------
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= 0.418776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2702211433 7.3530913533
2 0.2735502511 7.4436809830
3 0.3730438287 10.1510389493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.201692183300906
@@ 4 2 -124.198363075564330
@@ 4 3 -124.098869497969062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4360 %
Double Excitation Contribution : 17.5640 %
||T1||/||T2|| : 2.1664
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 | | 0.619703 |
| 3 2 | 1 1 | 31 | | 0.619703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.110053 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.098462 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.111001 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.111001 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.116434 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.098462 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.116434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.181589
Printed all double excitations greater than 0.083819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2852 %
Double Excitation Contribution : 15.7148 %
||T1||/||T2|| : 2.3159
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 | | -0.626898 |
| 3 2 | 1 1 | 31 | | 0.626898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.099831 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.082835 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110411 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.110411 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.110411 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.099831 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082835 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.183614
Printed all double excitations greater than 0.079284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5474 %
Double Excitation Contribution : 93.4526 %
||T1||/||T2|| : 0.2647
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 | | 0.087011 |
| 3 2 | 1 1 | 31 | | 0.087011 |
| 4 1 | 1 5 | 25 | | -0.215612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874328 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.261523 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.261523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.051176
Printed all double excitations greater than 0.193342
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= 0.373044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270874 7.370859
2 0.274155 7.460137
3 0.374124 10.180418
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= 0.374124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270858 7.370413
2 0.274139 7.459704
3 0.374099 10.179740
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.097814771487251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7606 %
Double Excitation Contribution : 17.2394 %
||T1||/||T2|| : 2.1910
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 | | 0.621017 |
| 3 2 | 1 1 | 31 | | 0.621017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.109232 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.097349 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.109110 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.109110 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.114619 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.097349 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.114619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.181946
Printed all double excitations greater than 0.083041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6052 %
Double Excitation Contribution : 15.3948 %
||T1||/||T2|| : 2.3443
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 | | -0.628188 |
| 3 2 | 1 1 | 31 | | 0.628188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.098749 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.082209 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.108398 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.108398 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.108398 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.098749 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082209 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.108398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.183962
Printed all double excitations greater than 0.078473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6079 %
Double Excitation Contribution : 93.3921 %
||T1||/||T2|| : 0.2660
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 | | 0.087316 |
| 3 2 | 1 1 | 31 | | 0.087316 |
| 4 1 | 1 5 | 25 | | -0.216778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874099 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.261783 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.261783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.051412
Printed all double excitations greater than 0.193279
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= 0.274139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272144 7.405415
2 0.275341 7.492422
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= 0.275341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272128 7.404987
2 0.275326 7.492002
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.196587303206670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3978 %
Double Excitation Contribution : 16.6022 %
||T1||/||T2|| : 2.2413
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 | | 0.623589 |
| 3 2 | 1 1 | 31 | | 0.623589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.107652 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.095109 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.105372 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.105372 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.111021 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.095109 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.111021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.182645
Printed all double excitations greater than 0.081492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2322 %
Double Excitation Contribution : 14.7678 %
||T1||/||T2|| : 2.4024
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 | | -0.630691 |
| 3 2 | 1 1 | 31 | | 0.630691 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.096557 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.080903 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.104433 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.104433 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.104433 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.096557 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.080903 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.184643
Printed all double excitations greater than 0.076858
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272168 7.406069
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.199745300878803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4158 %
Double Excitation Contribution : 16.5842 %
||T1||/||T2|| : 2.2427
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 | | 0.623658 |
| 3 2 | 1 1 | 31 | | 0.623658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.107614 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.095069 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.105262 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.105262 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.110912 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.095069 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.182664
Printed all double excitations greater than 0.081447
*******************************************************************************
--------------------------
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= 0.396907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2688960952 7.3170349600
2 0.2708700362 7.3707486260
3 0.3368956786 9.1673977491
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.203017231413440
@@ 4 2 -124.201043290446307
@@ 4 3 -124.135017648045363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2759 %
Double Excitation Contribution (+/-): 1.5706 % / 4.1535 %
||T1||/||T2|| : 4.0583
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 | | 0.662328 |
| 3 2 | 1 1 | 31 | | 0.662328 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.051850 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.052935 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051271 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051271 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056312 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.051850 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.052935 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194192
Printed all double excitations greater than 0.047850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1521 %
Double Excitation Contribution (+/-): 1.6556 % / 5.1923 %
||T1||/||T2|| : 3.6882
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 | | -0.659111 |
| 3 2 | 1 1 | 31 | | 0.659111 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.079957 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.052879 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.053249 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.052448 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.052448 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.060497 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.052879 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.053249 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.060497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.193031
Printed all double excitations greater than 0.052337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7155 %
Double Excitation Contribution (+/-): 6.7383 % / 81.5461 %
||T1||/||T2|| : 0.3643
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 | | -0.233921 |
| 3 2 | 1 1 | 31 | | 0.233921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.225392 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.794654 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.258890 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.258890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.068456
Printed all double excitations greater than 0.187920
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= 0.336896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269538 7.334508
2 0.271630 7.391438
3 0.338744 9.217698
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= 0.338744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269509 7.333706
2 0.271600 7.390608
3 0.338689 9.216199
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.133224250183673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4329 %
Double Excitation Contribution (+/-): 1.5331 % / 4.0340 %
||T1||/||T2|| : 4.1186
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 | | 0.662993 |
| 3 2 | 1 1 | 31 | | 0.662993 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.051087 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.052193 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.049749 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049749 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.054874 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.051087 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.052193 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3417 %
Double Excitation Contribution (+/-): 1.6131 % / 5.0452 %
||T1||/||T2|| : 3.7442
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 | | -0.659901 |
| 3 2 | 1 1 | 31 | | 0.659901 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.078432 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.052058 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.052490 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.059156 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.052058 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.052490 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.193227
Printed all double excitations greater than 0.051607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6621 %
Double Excitation Contribution (+/-): 6.6085 % / 81.7294 %
||T1||/||T2|| : 0.3633
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 | | -0.233460 |
| 3 2 | 1 1 | 31 | | 0.233460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.223073 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.796358 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.259666 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.259666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.068300
Printed all double excitations greater than 0.187976
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= 0.271600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270182 7.352014
2 0.272389 7.412069
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= 0.272389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270189 7.352220
2 0.272396 7.412272
Converged root to diff. -0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.199517337541351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5950 %
Double Excitation Contribution (+/-): 1.4945 % / 3.9105 %
||T1||/||T2|| : 4.1835
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 | | 0.663672 |
| 3 2 | 1 1 | 31 | | 0.663672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.050307 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.051392 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.048184 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.048184 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053393 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.050307 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.051392 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194520
Printed all double excitations greater than 0.046497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5364 %
Double Excitation Contribution (+/-): 1.5703 % / 4.8933 %
||T1||/||T2|| : 3.8041
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 | | -0.660715 |
| 3 2 | 1 1 | 31 | | 0.660715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.076915 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.051254 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.051615 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.057757 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.051254 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.051615 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193428
Printed all double excitations greater than 0.050847
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270189 7.352225
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.201724013777564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5978 %
Double Excitation Contribution (+/-): 1.4938 % / 3.9084 %
||T1||/||T2|| : 4.1846
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 | | 0.663684 |
| 3 2 | 1 1 | 31 | | 0.663684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.050298 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.051370 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.048165 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.048165 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053367 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.050298 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.051370 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046485
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0829740226
Total MP2 energy: -124.4436000787
Total CC2 energy: -124.4540312990
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2613212 | 7.11091 | 57353.383 | 91.50 |
| ^1A1 | 2 | 0.2669178 | 7.26320 | 58581.682 | 89.33 |
| ^1A1 | 3 | 0.3598116 | 9.79097 | 78969.510 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2514714 | 6.84288 | 55191.591 | 96.85 |
| ^3A1 | 2 | 0.2582758 | 7.02804 | 56684.982 | 96.61 |
| ^3A1 | 3 | 0.2693399 | 7.32911 | 59113.266 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2102517 | 5.72124 | 46144.912 | 95.53 |
| ^1B1 | 2 | 0.3850902 | 10.47884 | 84517.532 | 92.19 |
| ^1B1 | 3 | 0.4002418 | 10.89113 | 87842.922 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1100743 | 2.99527 | 24158.506 | 99.54 |
| ^3B1 | 2 | 0.3446744 | 9.37907 | 75647.290 | 97.27 |
| ^3B1 | 3 | 0.3729313 | 10.14798 | 81848.966 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2102517 | 5.72124 | 46144.912 | 95.53 |
| ^1B2 | 2 | 0.3850902 | 10.47884 | 84517.532 | 92.19 |
| ^1B2 | 3 | 0.4002418 | 10.89113 | 87842.922 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1100743 | 2.99527 | 24158.506 | 99.54 |
| ^3B2 | 2 | 0.3446744 | 9.37907 | 75647.290 | 97.27 |
| ^3B2 | 3 | 0.3729313 | 10.14798 | 81848.966 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2613219 | 7.11093 | 57353.535 | 89.62 |
| ^1A2 | 2 | 0.2628816 | 7.15337 | 57695.846 | 90.29 |
| ^1A2 | 3 | 0.5469549 | 14.88340 | 120042.714 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2582766 | 7.02806 | 56685.158 | 96.61 |
| ^3A2 | 2 | 0.2624186 | 7.14077 | 57594.227 | 96.36 |
| ^3A2 | 3 | 0.5478667 | 14.90821 | 120242.847 | 96.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1927100544
2 ^1A1 -124.1871135126
3 ^1A1 -124.0942197332
1 ^3A1 -124.2025599070
2 ^3A1 -124.1957555160
3 ^3A1 -124.1846914406
1 ^1B1 -124.2437796099
2 ^1B1 -124.0689410827
3 ^1B1 -124.0537894931
1 ^3B1 -124.3439570451
2 ^3B1 -124.1093568807
3 ^3B1 -124.0810999642
1 ^1B2 -124.2437796099
2 ^1B2 -124.0689410827
3 ^1B2 -124.0537894931
1 ^3B2 -124.3439570451
2 ^3B2 -124.1093568807
3 ^3B2 -124.0810999642
1 ^1A2 -124.1927093644
2 ^1A2 -124.1911496776
3 ^1A2 -123.9070764430
1 ^3A2 -124.1957547145
2 ^3A2 -124.1916126905
3 ^3A2 -123.9061645693
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4540312990
Total CCSD energy: -124.4553397901
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2891579 | 7.86839 | 63462.829 | 91.97 |
| ^1A1 | 2 | 0.3114492 | 8.47496 | 68355.194 | 92.90 |
| ^1A1 | 3 | 0.3726475 | 10.14026 | 81786.683 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2742400 | 7.46245 | 60188.723 | 98.98 |
| ^3A1 | 2 | 0.2748438 | 7.47888 | 60321.232 | 98.74 |
| ^3A1 | 3 | 0.2843466 | 7.73747 | 62406.875 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2139805 | 5.82271 | 46963.290 | 93.84 |
| ^1B1 | 2 | 0.3906212 | 10.62934 | 85731.438 | 90.39 |
| ^1B1 | 3 | 0.4076498 | 11.09272 | 89468.786 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1180459 | 3.21219 | 25908.073 | 99.38 |
| ^3B1 | 2 | 0.3535382 | 9.62026 | 77592.659 | 97.16 |
| ^3B1 | 3 | 0.3773515 | 10.26826 | 82819.091 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2139805 | 5.82271 | 46963.290 | 93.84 |
| ^1B2 | 2 | 0.3906212 | 10.62934 | 85731.438 | 90.39 |
| ^1B2 | 3 | 0.4076498 | 11.09272 | 89468.786 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1180459 | 3.21219 | 25908.073 | 99.38 |
| ^3B2 | 2 | 0.3535382 | 9.62026 | 77592.659 | 97.16 |
| ^3B2 | 3 | 0.3773515 | 10.26826 | 82819.091 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2891563 | 7.86834 | 63462.464 | 90.82 |
| ^1A2 | 2 | 0.2918671 | 7.94211 | 64057.413 | 92.57 |
| ^1A2 | 3 | 0.4187760 | 11.39548 | 91910.715 | 9.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2843476 | 7.73749 | 62407.089 | 97.38 |
| ^3A2 | 2 | 0.2884639 | 7.84950 | 63310.506 | 96.74 |
| ^3A2 | 3 | 0.3969069 | 10.80039 | 87110.992 | 8.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1661818635
2 ^1A1 -124.1438906053
3 ^1A1 -124.0826922417
1 ^3A1 -124.1810997852
2 ^3A1 -124.1804960330
3 ^3A1 -124.1709931415
1 ^1B1 -124.2413592961
2 ^1B1 -124.0647186119
3 ^1B1 -124.0476900009
1 ^3B1 -124.3372939234
2 ^3B1 -124.1018016202
3 ^3B1 -124.0779882416
1 ^1B2 -124.2413592961
2 ^1B2 -124.0647186119
3 ^1B2 -124.0476900009
1 ^3B2 -124.3372939234
2 ^3B2 -124.1018016202
3 ^3B2 -124.0779882416
1 ^1A2 -124.1661835259
2 ^1A2 -124.1634727370
3 ^1A2 -124.0365637543
1 ^3A2 -124.1709921671
2 ^3A2 -124.1668758986
3 ^3A2 -124.0584329008
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4553397901
Total CC3 energy: -124.4719133266
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2721664 | 7.40602 | 59733.610 | 85.95 |
| ^1A1 | 2 | 0.2860920 | 7.78496 | 62789.942 | 84.26 |
| ^1A1 | 3 | 0.3624514 | 9.86281 | 79548.895 | 87.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2630831 | 7.15886 | 57740.075 | 94.91 |
| ^3A1 | 2 | 0.2701024 | 7.34986 | 59280.627 | 98.51 |
| ^3A1 | 3 | 0.2701842 | 7.35209 | 59298.588 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2117834 | 5.76292 | 46481.089 | 92.24 |
| ^1B1 | 2 | 0.3740659 | 10.17885 | 82097.968 | 74.94 |
| ^1B1 | 3 | 0.3931627 | 10.69850 | 86289.237 | 81.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1197762 | 3.25928 | 26287.841 | 99.16 |
| ^3B1 | 2 | 0.3390272 | 9.22540 | 74407.879 | 92.05 |
| ^3B1 | 3 | 0.3714600 | 10.10794 | 81526.038 | 94.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2117834 | 5.76292 | 46481.089 | 92.24 |
| ^1B2 | 2 | 0.3740659 | 10.17885 | 82097.968 | 74.94 |
| ^1B2 | 3 | 0.3931627 | 10.69850 | 86289.237 | 81.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1197762 | 3.25928 | 26287.841 | 99.16 |
| ^3B2 | 2 | 0.3390272 | 9.22540 | 74407.879 | 92.05 |
| ^3B2 | 3 | 0.3714600 | 10.10794 | 81526.038 | 94.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2721680 | 7.40607 | 59733.977 | 83.42 |
| ^1A2 | 2 | 0.2753260 | 7.49200 | 60427.077 | 85.23 |
| ^1A2 | 3 | 0.3740986 | 10.17974 | 82105.142 | 6.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2701893 | 7.35223 | 59299.699 | 94.60 |
| ^3A2 | 2 | 0.2723960 | 7.41227 | 59784.009 | 93.54 |
| ^3A2 | 3 | 0.3386891 | 9.21620 | 74333.660 | 11.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1997469711
2 ^1A1 -124.1858212973
3 ^1A1 -124.1094618894
1 ^3A1 -124.2088301854
2 ^3A1 -124.2018109149
3 ^3A1 -124.2017290786
1 ^1B1 -124.2601299022
2 ^1B1 -124.0978474587
3 ^1B1 -124.0787506291
1 ^3B1 -124.3521371069
2 ^3B1 -124.1328860798
3 ^3B1 -124.1004533614
1 ^1B2 -124.2601299022
2 ^1B2 -124.0978474587
3 ^1B2 -124.0787506291
1 ^3B2 -124.3521371069
2 ^3B2 -124.1328860798
3 ^3B2 -124.1004533614
1 ^1A2 -124.1997453009
2 ^1A2 -124.1965873032
3 ^1A2 -124.0978147715
1 ^3A2 -124.2017240138
2 ^3A2 -124.1995173375
3 ^3A2 -124.1332242502
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34078.417 3511.870
Date and time (Linux) : Wed Oct 9 18:51:26 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 28 minutes 0 seconds
Total wall time used in DALTON: 58 minutes 32 seconds
Date and time (Linux) : Wed Oct 9 18:51:26 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink