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BSE-PES/Data/diatomics/BF/TZ/bf_bf-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:40:25 2019
Host name : nazare076.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 1.300
*******************************************************************
*********** 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 0.47694734 Isotope 1
5 : 0.00000000 0.00000000 -0.82305266 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 -0.8230526603
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.298627 0.000000 1.000000 0.000000
IC 3.298627 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 153208.92 MHz ( 5.110499 cm-1)
@ Nuclear repulsion energy : 34.615384615385 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 0.17726276 0.45055695 1.50289623
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 0.61 seconds
Total CPU time used in HERMIT: 0.64 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
-26.393356 -7.861911 -1.777043 -0.734880 -0.313903
-0.104006
Huckel EWMO eigenvalues for symmetry : 2
-0.848259 -0.191641
Huckel EWMO eigenvalues for symmetry : 3
-0.848259 -0.191641
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:40:25 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -121.672846124 5.47D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.958294
@ MULPOP B -0.15; F 0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.496449345 1.65D+00 -8.24D-01 5 1 1 0
Virial theorem: -V/T = 1.922862
@ MULPOP B -0.74; F 0.74;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.565865941 3.41D-01 -6.94D-02 5 1 1 0
Virial theorem: -V/T = 1.944630
@ MULPOP B -0.87; F 0.87;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.572107909 8.26D-02 -6.24D-03 5 1 1 0
Virial theorem: -V/T = 1.941592
@ MULPOP B -0.83; F 0.83;
-----------------------------------------------------------------------------
@ 5 -122.572714049 1.81D-02 -6.06D-04 5 1 1 0
Virial theorem: -V/T = 1.942004
@ MULPOP B -0.85; F 0.85;
-----------------------------------------------------------------------------
@ 6 -122.572771346 4.05D-03 -5.73D-05 5 1 1 0
Virial theorem: -V/T = 1.941959
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 7 -122.572774014 6.94D-04 -2.67D-06 5 1 1 0
Virial theorem: -V/T = 1.941981
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 8 -122.572774092 8.74D-05 -7.84D-08 5 1 1 0
Virial theorem: -V/T = 1.941977
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 9 -122.572774093 9.83D-06 -1.01D-09 5 1 1 0
Virial theorem: -V/T = 1.941977
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 10 -122.572774093 1.06D-06 -9.83D-12 5 1 1 0
Virial theorem: -V/T = 1.941977
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 11 -122.572774093 2.61D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -122.572774093021 2.61D-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 -26.48528567 -7.75046138 -1.93012284 -0.98045962 -0.34676575
0.14357752 0.24573385 0.54717829 0.55080967 0.74943922
0.94129767 0.96944309 1.66403764 1.73869052 2.02868814
2.03926744 2.40131898 2.73751814 3.13163466 3.23529365
3.80278762 4.83383397 6.23257304 6.91530286 7.41900364
2 B1 -1.09319682 0.14774572 0.44186032 0.67969483 0.90990462
1.26957235 1.93410728 2.13585634 2.36468851 2.82334604
3.52969864 6.16926673 7.25281529 8.07308945 9.00162530
10.78040038
3 B2 -1.09319682 0.14774572 0.44186032 0.67969483 0.90990462
1.26957235 1.93410728 2.13585634 2.36468851 2.82334604
3.52969864 6.16926673 7.25281529 8.07308945 9.00162530
10.78040038
4 A2 0.54717829 1.73869052 2.03926744 3.13163466 7.41900364
9.20903095
E(LUMO) : 0.14357752 au (symmetry 1)
- E(HOMO) : -0.34676575 au (symmetry 1)
------------------------------------------
gap : 0.49034327 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.406 0.082
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -122.572774093021
@ Nuclear repulsion: 34.615384615385
@ Electronic energy: -157.188158708405
@ Final gradient norm: 0.000000260562
Date and time (Linux) : Wed Oct 9 15:40:25 2019
Host name : nazare076.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 0.0022 0.9898 0.0722 0.0318 -0.0055 0.0279 0.1034
2 B :s 0.0073 0.0305 -0.7395 -0.6748 -0.6740 0.0138 0.0893
3 B :s -0.0001 0.0235 0.0548 0.0541 0.0408 -0.7852 -0.4811
4 B :s -0.0038 -0.0168 0.2826 0.2929 -0.3317 2.8868 3.3120
5 B :pz -0.0028 0.1124 -0.7272 -0.8960 0.6611 0.2973 0.3426
6 B :pz 0.0056 -0.0740 0.2983 0.3688 -0.2054 -0.6926 0.7371
7 B :pz 0.0009 -0.0383 0.2593 0.3241 -0.1073 0.9256 -1.1889
8 B :dxx 0.0002 -0.0012 0.0102 0.0029 -0.0021 -0.0672 -0.1232
9 B :dyy 0.0002 -0.0012 0.0102 0.0029 -0.0021 -0.0672 -0.1232
10 B :dzz -0.0005 0.0118 -0.0447 -0.0527 0.0265 -0.0735 -0.0866
11 B :dxx 0.0003 -0.0001 0.0235 0.0195 0.0047 -0.4901 -0.6391
12 B :dyy 0.0003 -0.0001 0.0235 0.0195 0.0047 -0.4901 -0.6391
13 B :dzz 0.0006 0.0006 -0.0007 -0.0103 0.0304 -0.4129 -0.7040
14 B :fxxz -0.0002 0.0040 -0.0163 -0.0227 0.0070 0.0649 -0.0469
15 B :fyyz -0.0002 0.0040 -0.0163 -0.0227 0.0070 0.0649 -0.0469
16 B :fzzz -0.0005 0.0053 -0.0223 -0.0273 0.0117 0.0767 -0.0595
17 F :s 0.9943 -0.0262 0.0366 0.0344 -0.0066 0.0031 -0.0098
18 F :s -0.0135 0.0032 -0.8967 0.2356 0.1530 -0.1265 0.0728
19 F :s 0.0099 -0.0065 0.0186 0.0221 -0.0103 0.0398 -0.0484
20 F :s -0.0097 -0.0068 0.4885 0.5440 0.0466 -0.4840 -0.1580
21 F :pz -0.0076 -0.0808 0.2824 1.1289 -0.0385 -0.1410 -0.0365
22 F :pz 0.0045 0.0585 -0.1186 -0.1710 0.0398 -0.1040 0.1369
23 F :pz 0.0041 0.0332 -0.1772 -0.2503 0.0740 -0.0845 0.4226
26 F :dzz 0.0018 0.0074 -0.0109 -0.0128 0.0069 0.0011 0.0006
27 F :dxx 0.0032 -0.0097 0.0121 0.0255 -0.0158 0.0143 -0.0309
28 F :dyy 0.0032 -0.0097 0.0121 0.0255 -0.0158 0.0143 -0.0309
29 F :dzz 0.0029 -0.0061 -0.0043 0.0085 0.0005 0.0596 -0.0692
32 F :fzzz -0.0002 -0.0045 0.0100 0.0132 -0.0036 0.0017 -0.0025
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.0628 0.0950 0.2775 0.2434 -0.1056 0.0000
2 B :s 0.0000 0.5693 0.8389 1.2890 1.5396 0.0680 0.0000
3 B :s 0.0000 -1.2188 -2.1078 -0.7494 0.5399 4.0709 -0.0000
4 B :s 0.0000 1.1891 3.6969 1.1729 0.4345 -1.8771 -0.0000
5 B :pz 0.0000 0.2357 0.0499 -1.7713 -0.4977 -0.8372 -0.0000
6 B :pz -0.0000 -2.1875 -3.6729 6.2853 1.1278 6.9202 0.0000
7 B :pz -0.0000 0.5496 0.2611 0.5583 -0.8282 -0.2736 0.0000
8 B :dxx 0.0218 -0.0104 -0.2471 -0.1910 -0.0245 -0.0318 -0.2714
9 B :dyy -0.0218 -0.0104 -0.2471 -0.1910 -0.0245 -0.0318 0.2714
10 B :dzz 0.0000 -0.0288 -0.3360 0.0050 -0.1766 0.5979 0.0000
11 B :dxx -0.5070 -0.6893 -0.9974 -0.7610 -0.4202 0.8373 0.1971
12 B :dyy 0.5070 -0.6893 -0.9974 -0.7610 -0.4202 0.8373 -0.1971
13 B :dzz -0.0000 0.1548 -2.2780 0.9475 -1.0205 0.9370 0.0000
14 B :fxxz -0.0247 0.1613 0.1776 -0.3874 -0.1206 -0.5970 -0.3744
15 B :fyyz 0.0247 0.1613 0.1776 -0.3874 -0.1206 -0.5970 0.3744
16 B :fzzz 0.0000 0.2408 0.1085 -0.2745 -0.2291 -0.6752 -0.0000
17 F :s -0.0000 0.0648 0.0485 -0.1571 0.0234 -0.1373 0.0000
18 F :s -0.0000 0.3714 0.3662 -0.5987 -0.2183 -0.0946 0.0000
19 F :s -0.0000 -0.0878 0.0807 -0.1269 -0.5113 0.4796 0.0000
20 F :s -0.0000 0.3656 3.4986 -1.8708 2.7601 -7.0619 -0.0000
21 F :pz 0.0000 -0.0729 0.2790 0.1002 -0.2655 -0.5475 -0.0000
22 F :pz 0.0000 -0.5672 -0.2188 0.7958 0.0148 1.7461 0.0000
23 F :pz 0.0000 -0.2379 0.4809 -3.3071 2.0238 0.7956 -0.0000
24 F :dxx -0.0071 -0.0128 0.0084 0.0089 -0.0534 0.0467 -0.0207
25 F :dyy 0.0071 -0.0128 0.0084 0.0089 -0.0534 0.0467 0.0207
26 F :dzz 0.0000 -0.0115 -0.0039 -0.0175 -0.0383 0.0756 0.0000
27 F :dxx -0.0097 -0.1088 0.0268 -0.0599 -0.3339 0.4919 -0.0764
28 F :dyy 0.0097 -0.1088 0.0268 -0.0599 -0.3339 0.4919 0.0764
29 F :dzz -0.0000 0.0544 0.0315 -0.0578 -0.5348 0.1361 0.0000
30 F :fxxz 0.0038 0.0187 -0.0055 -0.0323 0.0117 -0.0425 -0.0126
31 F :fyyz -0.0038 0.0187 -0.0055 -0.0323 0.0117 -0.0425 0.0126
32 F :fzzz -0.0000 0.0149 0.0136 -0.0479 0.0157 -0.0515 0.0000
Orbital 15
1 B :s -0.3077
2 B :s -0.4642
3 B :s 3.4232
4 B :s -2.5525
5 B :pz -0.3032
6 B :pz 3.6114
7 B :pz 0.2005
8 B :dxx 0.7465
9 B :dyy 0.7465
10 B :dzz 0.6716
11 B :dxx 0.9059
12 B :dyy 0.9059
13 B :dzz 2.1552
14 B :fxxz -0.1043
15 B :fyyz -0.1043
16 B :fzzz 0.3193
17 F :s 0.0498
18 F :s 0.2911
19 F :s 0.4000
20 F :s -9.9311
21 F :pz 0.3855
22 F :pz -0.4825
23 F :pz 0.2277
24 F :dxx 0.0266
25 F :dyy 0.0266
26 F :dzz 0.0270
27 F :dxx 0.2721
28 F :dyy 0.2721
29 F :dzz 0.6082
30 F :fxxz 0.0287
31 F :fyyz 0.0287
32 F :fzzz 0.0152
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.6754 -0.2511 0.4038 -0.5073 -1.8247 -2.3190 -0.0000
2 B :px 0.3615 0.7611 1.8088 4.2324 0.5802 7.0848 0.0000
3 B :px 0.2226 -1.1629 -0.8671 -0.4309 -0.1093 0.3144 0.0000
4 B :dxz -0.0710 0.0738 0.1268 0.1985 -0.0764 0.8361 -0.0000
5 B :dxz -0.0001 -0.0247 -0.4303 1.8850 -1.6202 1.1518 0.0000
6 B :fxxx -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 -0.2042
7 B :fxyy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 0.6126
8 B :fxzz -0.0244 -0.0434 -0.1104 -0.0186 -0.2615 -0.1161 -0.0000
9 F :px -0.9667 0.2722 -0.2486 -0.2943 0.0367 0.5602 0.0000
10 F :px 0.1314 -0.1476 -0.1208 -0.5759 -0.7834 -0.2887 -0.0000
11 F :px 0.1240 0.0654 -0.3278 -2.1077 3.5559 -3.7319 -0.0000
12 F :dxz 0.0266 -0.0049 -0.0146 -0.0032 0.0352 -0.0142 0.0000
13 F :dxz 0.0236 0.0331 0.0595 0.1867 0.0662 0.5672 0.0000
14 F :fxxx -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 0.0005
15 F :fxyy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 -0.0014
16 F :fxzz -0.0202 0.0086 -0.0069 0.0133 0.0469 -0.0402 -0.0000
Orbital 8 9 10 11
1 B :px -0.6524 0.4545 -0.4830 4.0737
2 B :px -0.8863 4.8646 1.0669 0.1302
3 B :px 0.0688 -0.8547 -0.0174 -1.2819
4 B :dxz 0.3728 0.3849 -1.2532 1.4560
5 B :dxz -1.4258 0.2200 -0.3146 0.8855
6 B :fxxx 0.0674 -0.8211 -0.0941 -0.1165
7 B :fxyy 0.0674 -0.8211 -0.0941 -0.1165
8 B :fxzz -0.7998 -0.4547 -1.0931 0.3784
9 F :px -0.3612 0.3516 0.1582 -2.0916
10 F :px 0.5961 -1.2596 1.6059 1.8900
11 F :px 2.4690 -0.4127 0.5992 -2.4609
12 F :dxz -0.0197 -0.0408 0.0113 -0.0034
13 F :dxz -0.1990 0.0365 0.5148 1.4065
14 F :fxxx -0.0196 0.0610 -0.0376 -0.2038
15 F :fxyy -0.0196 0.0610 -0.0376 -0.2038
16 F :fxzz -0.0272 0.0602 -0.0259 -0.2419
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.6754 -0.2511 0.4038 -0.5073 -1.8247 -2.3190 -0.0000
2 B :py 0.3615 0.7611 1.8088 4.2324 0.5802 7.0848 0.0000
3 B :py 0.2226 -1.1629 -0.8671 -0.4309 -0.1093 0.3144 0.0000
4 B :dyz -0.0710 0.0738 0.1268 0.1985 -0.0764 0.8361 -0.0000
5 B :dyz -0.0001 -0.0247 -0.4303 1.8850 -1.6202 1.1518 0.0000
6 B :fxxy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 0.6126
7 B :fyyy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 -0.2042
8 B :fyzz -0.0244 -0.0434 -0.1104 -0.0186 -0.2615 -0.1161 0.0000
9 F :py -0.9667 0.2722 -0.2486 -0.2943 0.0367 0.5602 0.0000
10 F :py 0.1314 -0.1476 -0.1208 -0.5759 -0.7834 -0.2887 -0.0000
11 F :py 0.1240 0.0654 -0.3278 -2.1077 3.5559 -3.7319 -0.0000
12 F :dyz 0.0266 -0.0049 -0.0146 -0.0032 0.0352 -0.0142 0.0000
13 F :dyz 0.0236 0.0331 0.0595 0.1867 0.0662 0.5672 0.0000
14 F :fxxy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 -0.0014
15 F :fyyy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 0.0005
16 F :fyzz -0.0202 0.0086 -0.0069 0.0133 0.0469 -0.0402 -0.0000
Orbital 8 9 10 11
1 B :py -0.6524 0.4545 -0.4830 4.0737
2 B :py -0.8863 4.8646 1.0669 0.1302
3 B :py 0.0688 -0.8547 -0.0174 -1.2819
4 B :dyz 0.3728 0.3849 -1.2532 1.4560
5 B :dyz -1.4258 0.2200 -0.3146 0.8855
6 B :fxxy 0.0674 -0.8211 -0.0941 -0.1165
7 B :fyyy 0.0674 -0.8211 -0.0941 -0.1165
8 B :fyzz -0.7998 -0.4547 -1.0931 0.3784
9 F :py -0.3612 0.3516 0.1582 -2.0916
10 F :py 0.5961 -1.2596 1.6059 1.8900
11 F :py 2.4690 -0.4127 0.5992 -2.4609
12 F :dyz -0.0197 -0.0408 0.0113 -0.0034
13 F :dyz -0.1990 0.0365 0.5148 1.4065
14 F :fxxy -0.0196 0.0610 -0.0376 -0.2038
15 F :fyyy -0.0196 0.0610 -0.0376 -0.2038
16 F :fyzz -0.0272 0.0602 -0.0259 -0.2419
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0435 0.5428 0.8753 1.0194 0.4707 0.4495
2 B :dxy -1.0141 -0.3942 -0.5119 -0.0172 -0.1434 0.0558
3 B :fxyz -0.0494 0.7488 -0.6752 0.9967 0.2045 0.4113
4 F :dxy -0.0142 0.0413 -0.0041 0.0158 -0.3379 1.1665
5 F :dxy -0.0193 0.1527 0.2501 -1.6270 -0.1461 -1.1095
6 F :fxyz 0.0077 0.0252 -0.0179 0.0150 1.0116 0.4060
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:40:25 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -122.9157138178136108
Iter. 1: Coupled cluster CC2 energy : -122.9156892655326061
Iter. 2: Coupled cluster CC2 energy : -122.9172177960233938
Iter. 3: Coupled cluster CC2 energy : -122.9173644492993702
Iter. 4: Coupled cluster CC2 energy : -122.9173119316002101
Iter. 5: Coupled cluster CC2 energy : -122.9173087766004642
Iter. 6: Coupled cluster CC2 energy : -122.9173110918325733
Iter. 7: Coupled cluster CC2 energy : -122.9173109414408032
Iter. 8: Coupled cluster CC2 energy : -122.9173108937977190
Iter. 9: Coupled cluster CC2 energy : -122.9173109113081352
Iter. 10: Coupled cluster CC2 energy : -122.9173109154260288
CC2 energy converged to within 0.10D-07 is -122.917310915426
Final 2-norm of the CC vector function: 2.10622468D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.5727740930
Total MP2 energy: -122.9157138178
Total CC2 energy: -122.9173109154
+--------------------------------------------+
! 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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896157653 7.8808458628
2 0.3874630622 10.5434062526
3 0.5930425222 16.1375079248
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.627695150128147
@@ 1 2 -122.529847853229441
@@ 1 3 -122.324268393211327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6059 %
Double Excitation Contribution : 2.3941 %
||T1||/||T2|| : 6.3850
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 | | 0.981223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073225 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066792 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.048573 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.033445 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.032231 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.032231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1462 %
Double Excitation Contribution : 1.8538 %
||T1||/||T2|| : 7.2762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.983324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.034754 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7018 %
Double Excitation Contribution : 3.2982 %
||T1||/||T2|| : 5.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.982733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.056649 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.040943 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.070881 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.055402 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.055292 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.055402 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.055292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036322
--------------------------
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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2663957856 7.2489980740
2 0.3303505355 8.9892953446
3 0.5663173974 15.4102802842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.650915129823062
@@ 1 2 -122.586960379957716
@@ 1 3 -122.350993518071377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5052 %
Double Excitation Contribution (+/-): 0.0882 % / 0.4066 %
||T1||/||T2|| : 14.1804
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 | | 0.969501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031473 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.028374 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.014964 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.014964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6983 %
Double Excitation Contribution (+/-): 0.0426 % / 0.2591 %
||T1||/||T2|| : 18.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.975881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026233 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.013292 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.013663 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.015474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6620 %
Double Excitation Contribution (+/-): 0.0541 % / 0.2839 %
||T1||/||T2|| : 17.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.995587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.019470 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.021308 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.018834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011628
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2844263922 7.7396358374
2 0.5070046464 13.7962982287
3 0.7271349096 19.7863473985
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.632884523234821
@@ 2 2 -122.410306269052398
@@ 2 3 -122.190176005792054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9279 %
Double Excitation Contribution : 3.0721 %
||T1||/||T2|| : 5.6170
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 | | 0.981451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080119 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091498 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8696 %
Double Excitation Contribution : 2.1304 %
||T1||/||T2|| : 6.7779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.979984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053312 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.048529 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.035471 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.035471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6003 %
Double Excitation Contribution : 4.3997 %
||T1||/||T2|| : 4.6614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.971661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060235 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.101985 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.045833 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.055620 |
| 1 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.053453 |
| 1 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.055889 |
| 1 1 2 1 | 7 15 1 4 | 82 96 | 10342 | -0.053189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2273388773 6.1862055369
2 0.4219553837 11.4819900664
3 0.7183302818 19.5467612876
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.689972038094140
@@ 2 2 -122.495355531687849
@@ 2 3 -122.198980633628437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6689 %
Double Excitation Contribution (+/-): 0.0508 % / 0.2803 %
||T1||/||T2|| : 17.3489
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 | | 0.929324 |
| 2 1 | 2 5 | 62 | | -0.357929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017500 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025477 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6005 %
Double Excitation Contribution (+/-): 0.0655 % / 0.3340 %
||T1||/||T2|| : 15.7888
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 | | 0.350154 |
| 2 1 | 2 5 | 62 | | 0.925793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015818 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.021498 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.020753 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.016616 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5264 %
Double Excitation Contribution (+/-): 0.0790 % / 0.3946 %
||T1||/||T2|| : 14.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.984294 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019985 |
| 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.026371 |
| 1 1 2 1 | 7 15 1 4 | 82 96 | (-) 10342 | 0.018102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013764
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2844263922 7.7396358374
2 0.5070046464 13.7962982287
3 0.7271349096 19.7863473985
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.632884523234807
@@ 3 2 -122.410306269052398
@@ 3 3 -122.190176005792097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9279 %
Double Excitation Contribution : 3.0721 %
||T1||/||T2|| : 5.6170
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 | | 0.981451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080119 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091498 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8696 %
Double Excitation Contribution : 2.1304 %
||T1||/||T2|| : 6.7779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.979984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053312 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.048529 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.035471 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.035471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6003 %
Double Excitation Contribution : 4.3997 %
||T1||/||T2|| : 4.6614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.971661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060235 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.101985 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.045833 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.055620 |
| 4 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.053453 |
| 4 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.055889 |
| 1 1 3 1 | 1 15 1 4 | 82 96 | 10342 | -0.053189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2273388773 6.1862055369
2 0.4219553837 11.4819900664
3 0.7183302818 19.5467612876
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.689972038094140
@@ 3 2 -122.495355531687835
@@ 3 3 -122.198980633628466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6689 %
Double Excitation Contribution (+/-): 0.0508 % / 0.2803 %
||T1||/||T2|| : 17.3489
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 | | 0.929324 |
| 3 1 | 2 5 | 62 | | -0.357929 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017500 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025477 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6005 %
Double Excitation Contribution (+/-): 0.0655 % / 0.3340 %
||T1||/||T2|| : 15.7888
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 | | 0.350154 |
| 3 1 | 2 5 | 62 | | 0.925793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015818 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.021498 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.020753 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.016616 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5264 %
Double Excitation Contribution (+/-): 0.0790 % / 0.3946 %
||T1||/||T2|| : 14.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.984294 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019985 |
| 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.026371 |
| 1 1 3 1 | 1 15 1 4 | 82 96 | (-) 10342 | 0.018102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013764
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5930421635 16.1374981628
2 0.8944973654 24.3405114843
3 0.8973372965 24.4177899409
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.324268751957476
@@ 4 2 -122.022813550039018
@@ 4 3 -122.019973618929924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9423 %
Double Excitation Contribution : 4.0577 %
||T1||/||T2|| : 4.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.978866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.110379 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.055074 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.055074 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.055128 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.056418 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.040781 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | -0.070607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6164 %
Double Excitation Contribution : 6.3836 %
||T1||/||T2|| : 3.8295
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 | | 0.654047 |
| 3 2 | 1 1 | 31 | | 0.654055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.149199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.193511
Printed all double excitations greater than 0.050531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9590 %
Double Excitation Contribution : 4.0410 %
||T1||/||T2|| : 4.8730
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 | | 0.659000 |
| 3 2 | 1 1 | 31 | | -0.658953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.042813 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.042812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040204
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5663167427 15.4102624706
2 0.8854728762 24.0949426411
3 0.8949092502 24.3517194405
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.350994172709719
@@ 4 2 -122.031838039251028
@@ 4 3 -122.022401665215995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6619 %
Double Excitation Contribution (+/-): 0.0541 % / 0.2839 %
||T1||/||T2|| : 17.1699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.995587 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.019471 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021311 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.018839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6540 %
Double Excitation Contribution (+/-): 0.4007 % / 0.9453 %
||T1||/||T2|| : 8.5613
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 | | 0.655597 |
| 2 3 | 2 1 | 47 | | -0.210546 |
| 3 2 | 1 1 | 31 | | 0.655620 |
| 3 2 | 2 1 | 32 | | -0.210563 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 3 | 62 31 | (-) 3302 | 0.004644 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.015706 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | (-) 6619 | -0.004644 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.015693 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.005269 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.005536 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005722 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.006647 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.006131 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006380 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.009788 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008028 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.009788 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008028 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006379 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.005270 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.005537 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.006646 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.005722 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.006130 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | -0.005247 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | (-) 16672 | 0.005272 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.006436 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.007032 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.016068 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020623 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.006013 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.008138 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005019 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.006817 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.010071 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.008767 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.011371 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.013787 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.006365 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.009562 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.013627 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014786 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007609 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.008238 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.009964 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.009634 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.006166 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | -0.005821 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.006211 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005307 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.004828 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.007677 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.005011 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.010775 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.011822 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.006896 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007516 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | 0.008907 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | -0.009221 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.006323 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.007049 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.009887 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.011161 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.006435 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.007031 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.013786 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.009561 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014786 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.008238 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.009635 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | -0.005820 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.015659 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.010913 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016357 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.009415 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.011471 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.006677 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.006211 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005307 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.004828 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.007676 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.005010 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007610 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.006194 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.006652 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | -0.005247 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | (-) 19147 | 0.005272 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.016071 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020626 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.006013 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.008138 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005019 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006816 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.010070 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.008766 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.011370 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.013626 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.010777 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.011823 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.006896 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007517 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | 0.008907 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | -0.009221 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.006323 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.007049 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.009887 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.011161 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.015661 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.010914 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016357 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.009415 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.011471 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.006678 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.004703 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.006193 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.006652 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.006364 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.004702 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.009964 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.006165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.004641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8605 %
Double Excitation Contribution (+/-): 0.4325 % / 1.7071 %
||T1||/||T2|| : 6.7631
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 | | 0.665117 |
| 3 2 | 1 1 | 31 | | -0.665202 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.080542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
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 : -122.9173109154260288
Iter. 1: Coupled cluster CCSD energy : -122.9240379846192610
Iter. 2: Coupled cluster CCSD energy : -122.9287123575437022
Iter. 3: Coupled cluster CCSD energy : -122.9283696063787374
Iter. 4: Coupled cluster CCSD energy : -122.9282772206142624
Iter. 5: Coupled cluster CCSD energy : -122.9282861299921024
Iter. 6: Coupled cluster CCSD energy : -122.9282847817926694
Iter. 7: Coupled cluster CCSD energy : -122.9282848124747005
Iter. 8: Coupled cluster CCSD energy : -122.9282849321875801
Iter. 9: Coupled cluster CCSD energy : -122.9282849329100884
CCSD energy converged to within 0.10D-07 is -122.928284932910
Final 2-norm of the CC vector function: 1.57160111D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.9173109154
Total CCSD energy: -122.9282849329
+--------------------------------------------+
! 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 0.2885222271 7.8510891741
2 0.3831000829 10.4246835477
3 0.5655885635 15.3904477073
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.639762705832553
@@ 1 2 -122.545184849972273
@@ 1 3 -122.362696369366773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1555 %
Double Excitation Contribution : 3.8445 %
||T1||/||T2|| : 5.0011
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 | | 0.974023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.083974 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092778 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079077 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3130 %
Double Excitation Contribution : 3.6870 %
||T1||/||T2|| : 5.1110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.974515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.058250 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126145 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1008 %
Double Excitation Contribution : 19.8992 %
||T1||/||T2|| : 2.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.893475 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.167264 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.232128 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.167264 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.232128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.178998
Printed all double excitations greater than 0.089217
--------------------------
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 0.2671123589 7.2684970245
2 0.3318611915 9.0304023871
3 0.5649039765 15.3718191450
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.661172574037067
@@ 1 2 -122.596423741381230
@@ 1 3 -122.363380956458442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.0903 % / 0.6795 %
||T1||/||T2|| : 11.3533
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 | | 0.970801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042993 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.037021 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018474 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4594 %
Double Excitation Contribution (+/-): 0.0416 % / 0.4990 %
||T1||/||T2|| : 13.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038207 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022139 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018644 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2181 %
Double Excitation Contribution (+/-): 0.0609 % / 0.7211 %
||T1||/||T2|| : 11.2645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.993595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.034400 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.038179 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.032900 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019144 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.019144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017685
*******************************************************************************
--------------------------
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 0.2810626484 7.6481037138
2 0.5046343467 13.7317990928
3 0.6970406729 18.9674415606
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.647222284467389
@@ 2 2 -122.423650586239944
@@ 2 3 -122.231244259995520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6854 %
Double Excitation Contribution : 5.3146 %
||T1||/||T2|| : 4.2209
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 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100929 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.128023 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.089127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6726 %
Double Excitation Contribution : 4.3274 %
||T1||/||T2|| : 4.7020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.968669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072881 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.083332 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.059394 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.059394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9942 %
Double Excitation Contribution : 39.0058 %
||T1||/||T2|| : 1.2505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.771209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.338258 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.311764 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.268997 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.219242 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.148718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.156198
Printed all double excitations greater than 0.124909
*******************************************************************************
--------------------------
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 0.2284201050 6.2156272381
2 0.4215610819 11.4712605673
3 0.7008241859 19.0703961864
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.699864827921218
@@ 2 2 -122.506723851020183
@@ 2 3 -122.227460747000038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4139 %
Double Excitation Contribution (+/-): 0.0513 % / 0.5348 %
||T1||/||T2|| : 13.0235
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 | | 0.930109 |
| 2 1 | 2 5 | 62 | | -0.352199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026622 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038209 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024991 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2251 %
Double Excitation Contribution (+/-): 0.0684 % / 0.7065 %
||T1||/||T2|| : 11.3160
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 | | 0.340742 |
| 2 1 | 2 5 | 62 | | 0.927419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022576 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.038878 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034967 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.027759 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.019294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1292 %
Double Excitation Contribution (+/-): 0.1885 % / 52.6823 %
||T1||/||T2|| : 0.9441
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 | | -0.149064 |
| 2 1 | 1 4 | 46 | | -0.241316 |
| 2 1 | 3 5 | 63 | | 0.608978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.563835 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.182479 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.354427 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.161131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.137301
Printed all double excitations greater than 0.145425
*******************************************************************************
--------------------------
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 0.2810626484 7.6481037138
2 0.5046343467 13.7317990928
3 0.6970406729 18.9674415606
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.647222284467404
@@ 3 2 -122.423650586239987
@@ 3 3 -122.231244259995620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6854 %
Double Excitation Contribution : 5.3146 %
||T1||/||T2|| : 4.2209
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 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100929 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.128023 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.089127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6726 %
Double Excitation Contribution : 4.3274 %
||T1||/||T2|| : 4.7020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.968669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072881 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.083332 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.059394 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.059394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9942 %
Double Excitation Contribution : 39.0058 %
||T1||/||T2|| : 1.2505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.771209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.338258 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.311764 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.268997 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.219242 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.148718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.156198
Printed all double excitations greater than 0.124909
*******************************************************************************
--------------------------
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 0.2284201050 6.2156272381
2 0.4215610819 11.4712605673
3 0.7008241859 19.0703961864
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.699864827921218
@@ 3 2 -122.506723851020240
@@ 3 3 -122.227460747000052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4139 %
Double Excitation Contribution (+/-): 0.0513 % / 0.5348 %
||T1||/||T2|| : 13.0235
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 | | 0.930109 |
| 3 1 | 2 5 | 62 | | -0.352199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026622 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038209 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024991 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2251 %
Double Excitation Contribution (+/-): 0.0684 % / 0.7065 %
||T1||/||T2|| : 11.3160
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 | | 0.340742 |
| 3 1 | 2 5 | 62 | | 0.927419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022576 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.038878 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034967 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.027759 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.019294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1292 %
Double Excitation Contribution (+/-): 0.1885 % / 52.6823 %
||T1||/||T2|| : 0.9441
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 | | -0.149064 |
| 3 1 | 1 4 | 46 | | -0.241316 |
| 3 1 | 3 5 | 63 | | 0.608978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.563835 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.182479 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.354427 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.161131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.137301
Printed all double excitations greater than 0.145425
*******************************************************************************
--------------------------
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 0.5655889440 15.3904580608
2 0.6979438910 18.9920193754
3 0.7929142265 21.5762936638
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.362695988885392
@@ 4 2 -122.230341041893539
@@ 4 3 -122.135370706373266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1182 %
Double Excitation Contribution : 24.8818 %
||T1||/||T2|| : 1.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.865242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.323953 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.224804 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.224804 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.139289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.173342
Printed all double excitations greater than 0.099763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1825 %
Double Excitation Contribution : 78.8175 %
||T1||/||T2|| : 0.5184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.439576 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.712027 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.340880 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.340880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.092049
Printed all double excitations greater than 0.177558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8588 %
Double Excitation Contribution : 96.1412 %
||T1||/||T2|| : 0.2003
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 | | -0.137696 |
| 3 2 | 1 1 | 31 | | 0.137696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.679756 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.679756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.039288
Printed all double excitations greater than 0.196103
*******************************************************************************
--------------------------
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 0.5649039618 15.3718187454
2 0.6470296377 17.6065720665
3 0.7999165792 21.7668373737
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.363380971143130
@@ 4 2 -122.281255295218259
@@ 4 3 -122.128368353667469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2181 %
Double Excitation Contribution (+/-): 0.0609 % / 0.7211 %
||T1||/||T2|| : 11.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.019134 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.019134 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.034399 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038181 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.032908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3638 %
Double Excitation Contribution (+/-): 0.2279 % / 94.4083 %
||T1||/||T2|| : 0.2381
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 | | -0.153168 |
| 2 3 | 2 1 | 47 | | 0.054892 |
| 3 2 | 1 1 | 31 | | 0.153168 |
| 3 2 | 2 1 | 32 | | -0.054892 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.751308 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.416365 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.416365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.046320
Printed all double excitations greater than 0.194562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1372 %
Double Excitation Contribution (+/-): 0.2515 % / 79.6114 %
||T1||/||T2|| : 0.5021
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 | | -0.303393 |
| 3 2 | 1 1 | 31 | | -0.303393 |
| 4 1 | 1 5 | 25 | | -0.101789 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.615526 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.615526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.089749
Printed all double excitations greater than 0.178732
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 : -122.9282849329100884
Iter. 1: Coupled cluster CC3 energy : -122.9355811968523398
Iter. 2: Coupled cluster CC3 energy : -122.9356865647845467
Iter. 3: Coupled cluster CC3 energy : -122.9358742971644176
Iter. 4: Coupled cluster CC3 energy : -122.9358948211942817
Iter. 5: Coupled cluster CC3 energy : -122.9358886302529328
Iter. 6: Coupled cluster CC3 energy : -122.9358888968578469
Iter. 7: Coupled cluster CC3 energy : -122.9358890297067859
Iter. 8: Coupled cluster CC3 energy : -122.9358889729475806
Iter. 9: Coupled cluster CC3 energy : -122.9358889794943082
CC3 energy converged to within 0.10D-07 is -122.935888979494
Final 2-norm of the CC vector function: 3.28289949D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.9282849329
Total CC3 energy: -122.9358889795
+--------------------------------------------+
! 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= 0.565589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2873782095 7.8199588733
2 0.3818084630 10.3895367811
3 0.5536604981 15.0658685364
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.648510769955607
@@ 1 2 -122.554080516501386
@@ 1 3 -122.382228481367108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4916 %
Double Excitation Contribution : 4.5084 %
||T1||/||T2|| : 4.6022
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 | | 0.970562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.094890 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098613 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.084041 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046961 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.043001 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.043001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9568 %
Double Excitation Contribution : 4.0432 %
||T1||/||T2|| : 4.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.973039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061438 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.131327 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.045726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9795 %
Double Excitation Contribution : 31.0205 %
||T1||/||T2|| : 1.4912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.828397 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.226091 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.291785 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.226091 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.291785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.166108
Printed all double excitations greater than 0.111392
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= 0.553660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287381 7.820045
2 0.381811 10.389606
3 0.553707 15.067129
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.382182161170391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4916 %
Double Excitation Contribution : 4.5084 %
||T1||/||T2|| : 4.6022
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 | | 0.970562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.094890 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098613 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.084041 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046961 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.043001 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.043001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9568 %
Double Excitation Contribution : 4.0432 %
||T1||/||T2|| : 4.8716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.973039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061439 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.131327 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.045726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0195 %
Double Excitation Contribution : 30.9805 %
||T1||/||T2|| : 1.4926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.828641 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.225879 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.291619 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.225879 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.291619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.166156
Printed all double excitations greater than 0.111320
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= 0.381811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287496 7.823171
2 0.381890 10.391763
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.553998691696620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5328 %
Double Excitation Contribution : 4.4672 %
||T1||/||T2|| : 4.6244
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 | | 0.970784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.094127 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098237 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.083752 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046723 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042756 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9748 %
Double Excitation Contribution : 4.0252 %
||T1||/||T2|| : 4.8830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.973119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061255 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.131045 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.045689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040126
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287553 7.824725
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.648335599942257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5514 %
Double Excitation Contribution : 4.4486 %
||T1||/||T2|| : 4.6346
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 | | 0.970883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.093779 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098063 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.083630 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046612 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042641 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042183
--------------------------
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= 0.564904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665756133 7.2538914332
2 0.3324475667 9.0463584681
3 0.5647580657 15.3678487109
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.669313366241752
@@ 1 2 -122.603441412757917
@@ 1 3 -122.371130913813161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.1063 % / 0.7834 %
||T1||/||T2|| : 10.5546
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 | | 0.970442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046350 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039217 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020719 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3866 %
Double Excitation Contribution (+/-): 0.0491 % / 0.5643 %
||T1||/||T2|| : 12.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.978695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041384 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022976 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019777 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0937 %
Double Excitation Contribution (+/-): 0.0692 % / 0.8371 %
||T1||/||T2|| : 10.4566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.993026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037915 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.040058 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.034324 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022690 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.022690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019040
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= 0.564758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266576 7.253891
2 0.332448 9.046358
3 0.564758 15.367849
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.371130909231894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.1063 % / 0.7834 %
||T1||/||T2|| : 10.5546
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 | | 0.970443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046350 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039217 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020719 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3866 %
Double Excitation Contribution (+/-): 0.0491 % / 0.5643 %
||T1||/||T2|| : 12.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.978695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041384 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022976 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019777 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0937 %
Double Excitation Contribution (+/-): 0.0692 % / 0.8371 %
||T1||/||T2|| : 10.4566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.993026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037915 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.040058 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.034324 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022690 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.022690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019040
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= 0.332448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266687 7.256934
2 0.332458 9.046653
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.603430591715821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.1054 % / 0.7764 %
||T1||/||T2|| : 10.6025
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 | | 0.970488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046082 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039066 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020586 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3913 %
Double Excitation Contribution (+/-): 0.0486 % / 0.5601 %
||T1||/||T2|| : 12.7783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.978630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041145 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022929 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019710 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015604
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266718 7.257755
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.669171368595258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1201 %
Double Excitation Contribution (+/-): 0.1051 % / 0.7748 %
||T1||/||T2|| : 10.6137
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 | | 0.970500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046023 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039032 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020557 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018760
*******************************************************************************
--------------------------
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= 0.697041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2800059081 7.6193483450
2 0.5031245661 13.6907158741
3 0.6669175314 18.1477491837
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.655883071442943
@@ 2 2 -122.432764413377512
@@ 2 3 -122.268971448077664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9627 %
Double Excitation Contribution : 6.0373 %
||T1||/||T2|| : 3.9451
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 | | 0.966110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112978 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134910 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.093021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.193869
Printed all double excitations greater than 0.049142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7266 %
Double Excitation Contribution : 5.2734 %
||T1||/||T2|| : 4.2383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.964003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092855 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.095092 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.062240 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194655
Printed all double excitations greater than 0.045928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3997 %
Double Excitation Contribution : 78.6003 %
||T1||/||T2|| : 0.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.442268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.639852 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.233660 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.092520
Printed all double excitations greater than 0.177314
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= 0.666918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280023 7.619813
2 0.503156 13.691580
3 0.667303 18.158249
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= 0.667303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280023 7.619808
2 0.503156 13.691570
3 0.667299 18.158117
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.268590449390288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9702 %
Double Excitation Contribution : 6.0298 %
||T1||/||T2|| : 3.9477
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 | | 0.966150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112834 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134840 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7361 %
Double Excitation Contribution : 5.2639 %
||T1||/||T2|| : 4.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.964052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092596 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094989 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.062227 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6647 %
Double Excitation Contribution : 78.3353 %
||T1||/||T2|| : 0.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.445290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.637917 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.234555 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.093091
Printed all double excitations greater than 0.177015
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= 0.503156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280110 7.622168
2 0.503314 13.695876
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= 0.503314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280109 7.622166
2 0.503314 13.695872
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.432574916293603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0098 %
Double Excitation Contribution : 5.9902 %
||T1||/||T2|| : 3.9616
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 | | 0.966360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112101 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134463 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7906 %
Double Excitation Contribution : 5.2094 %
||T1||/||T2|| : 4.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.964332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091247 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094347 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.062136 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045648
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280220 7.625185
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280220 7.625183
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.655668633683277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0554 %
Double Excitation Contribution : 5.9446 %
||T1||/||T2|| : 3.9777
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 | | 0.966605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.111252 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134058 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193964
Printed all double excitations greater than 0.048763
*******************************************************************************
--------------------------
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= 0.700824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286095451 6.2207821665
2 0.4213687992 11.4660282878
3 0.6547854610 17.8176187547
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.707279434367550
@@ 2 2 -122.514520180344121
@@ 2 3 -122.281103518482411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3355 %
Double Excitation Contribution (+/-): 0.0591 % / 0.6054 %
||T1||/||T2|| : 12.2264
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 | | 0.930109 |
| 2 1 | 2 5 | 62 | | -0.350920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029691 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040198 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026239 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1050 %
Double Excitation Contribution (+/-): 0.0795 % / 0.8155 %
||T1||/||T2|| : 10.5230
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 | | 0.340102 |
| 2 1 | 2 5 | 62 | | 0.926968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024407 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043711 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036676 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029389 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5294 %
Double Excitation Contribution (+/-): 0.2591 % / 90.2115 %
||T1||/||T2|| : 0.3245
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 | | -0.164219 |
| 2 1 | 1 4 | 46 | | -0.136736 |
| 2 1 | 1 5 | 61 | | -0.106538 |
| 2 1 | 2 5 | 62 | | 0.067753 |
| 2 1 | 3 5 | 63 | | 0.171253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.779101 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.452853 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.061739
Printed all double excitations greater than 0.190232
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= 0.654785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228614 6.220916
2 0.421389 11.466578
3 0.655514 17.837446
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= 0.655514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228614 6.220915
2 0.421389 11.466577
3 0.655504 17.837162
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.280385335231202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3361 %
Double Excitation Contribution (+/-): 0.0591 % / 0.6048 %
||T1||/||T2|| : 12.2322
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 | | 0.930114 |
| 2 1 | 2 5 | 62 | | -0.350917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029638 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040188 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026223 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1064 %
Double Excitation Contribution (+/-): 0.0793 % / 0.8143 %
||T1||/||T2|| : 10.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.340059 |
| 2 1 | 2 5 | 62 | | 0.926994 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024379 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043661 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036665 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029368 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6617 %
Double Excitation Contribution (+/-): 0.2591 % / 90.0792 %
||T1||/||T2|| : 0.3270
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 | | -0.164648 |
| 2 1 | 1 4 | 46 | | -0.137925 |
| 2 1 | 1 5 | 61 | | -0.106595 |
| 2 1 | 2 5 | 62 | | 0.067767 |
| 2 1 | 3 5 | 63 | | 0.173493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.777772 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.453173 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.191012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.062167
Printed all double excitations greater than 0.190093
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= 0.421389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228691 6.223004
2 0.421491 11.469348
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= 0.421491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228691 6.223004
2 0.421491 11.469348
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.514398191327047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3418 %
Double Excitation Contribution (+/-): 0.0586 % / 0.5996 %
||T1||/||T2|| : 12.2856
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 | | 0.930173 |
| 2 1 | 2 5 | 62 | | -0.350869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029406 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040016 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026154 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1142 %
Double Excitation Contribution (+/-): 0.0786 % / 0.8072 %
||T1||/||T2|| : 10.5776
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 | | 0.339895 |
| 2 1 | 2 5 | 62 | | 0.927106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024205 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043397 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036569 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029291 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228746 6.224486
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.707143326269062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.0582 % / 0.5961 %
||T1||/||T2|| : 12.3219
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 | | 0.930218 |
| 2 1 | 2 5 | 62 | | -0.350823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029234 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039904 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026096 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016178
*******************************************************************************
--------------------------
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= 0.697041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2800059081 7.6193483450
2 0.5031245661 13.6907158741
3 0.6669175314 18.1477491837
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.655883071442943
@@ 3 2 -122.432764413377512
@@ 3 3 -122.268971448077693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9627 %
Double Excitation Contribution : 6.0373 %
||T1||/||T2|| : 3.9451
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 | | 0.966110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112978 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134910 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.093021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.193869
Printed all double excitations greater than 0.049142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7266 %
Double Excitation Contribution : 5.2734 %
||T1||/||T2|| : 4.2383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.964003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092855 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.095092 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.062240 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194655
Printed all double excitations greater than 0.045928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3997 %
Double Excitation Contribution : 78.6003 %
||T1||/||T2|| : 0.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.442268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.639852 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.233660 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.092520
Printed all double excitations greater than 0.177314
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= 0.666918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280023 7.619813
2 0.503156 13.691580
3 0.667303 18.158249
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= 0.667303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280023 7.619808
2 0.503156 13.691570
3 0.667299 18.158117
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.268590449390317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9702 %
Double Excitation Contribution : 6.0298 %
||T1||/||T2|| : 3.9477
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 | | 0.966150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112834 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134840 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7361 %
Double Excitation Contribution : 5.2639 %
||T1||/||T2|| : 4.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.964052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092596 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094989 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.062227 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6647 %
Double Excitation Contribution : 78.3353 %
||T1||/||T2|| : 0.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.445290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.637917 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.234555 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.093091
Printed all double excitations greater than 0.177015
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= 0.503156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280110 7.622168
2 0.503314 13.695876
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= 0.503314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280109 7.622166
2 0.503314 13.695872
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.432574916293603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0098 %
Double Excitation Contribution : 5.9902 %
||T1||/||T2|| : 3.9616
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 | | 0.966360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112101 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134463 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7906 %
Double Excitation Contribution : 5.2094 %
||T1||/||T2|| : 4.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.964332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091247 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094347 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.062136 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045648
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280220 7.625185
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280220 7.625183
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.655668633683277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0554 %
Double Excitation Contribution : 5.9446 %
||T1||/||T2|| : 3.9777
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 | | 0.966605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.111252 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134058 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193964
Printed all double excitations greater than 0.048763
*******************************************************************************
--------------------------
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= 0.700824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286095451 6.2207821665
2 0.4213687992 11.4660282878
3 0.6547854610 17.8176187547
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.707279434367550
@@ 3 2 -122.514520180344107
@@ 3 3 -122.281103518482411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3355 %
Double Excitation Contribution (+/-): 0.0591 % / 0.6054 %
||T1||/||T2|| : 12.2264
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 | | 0.930109 |
| 3 1 | 2 5 | 62 | | -0.350920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029691 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040198 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026239 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1050 %
Double Excitation Contribution (+/-): 0.0795 % / 0.8155 %
||T1||/||T2|| : 10.5230
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 | | 0.340102 |
| 3 1 | 2 5 | 62 | | 0.926968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024407 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043711 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036676 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029389 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5294 %
Double Excitation Contribution (+/-): 0.2591 % / 90.2115 %
||T1||/||T2|| : 0.3245
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 | | -0.164219 |
| 3 1 | 1 4 | 46 | | -0.136736 |
| 3 1 | 1 5 | 61 | | -0.106538 |
| 3 1 | 2 5 | 62 | | 0.067753 |
| 3 1 | 3 5 | 63 | | 0.171253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.779101 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.452853 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.061739
Printed all double excitations greater than 0.190232
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= 0.654785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228614 6.220916
2 0.421389 11.466578
3 0.655514 17.837446
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= 0.655514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228614 6.220915
2 0.421389 11.466577
3 0.655504 17.837162
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.280385335231202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3361 %
Double Excitation Contribution (+/-): 0.0591 % / 0.6048 %
||T1||/||T2|| : 12.2322
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 | | 0.930114 |
| 3 1 | 2 5 | 62 | | -0.350917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029638 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040188 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026223 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1064 %
Double Excitation Contribution (+/-): 0.0793 % / 0.8143 %
||T1||/||T2|| : 10.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.340059 |
| 3 1 | 2 5 | 62 | | 0.926994 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024379 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043661 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036665 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029368 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6617 %
Double Excitation Contribution (+/-): 0.2591 % / 90.0792 %
||T1||/||T2|| : 0.3270
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 | | -0.164648 |
| 3 1 | 1 4 | 46 | | -0.137925 |
| 3 1 | 1 5 | 61 | | -0.106595 |
| 3 1 | 2 5 | 62 | | 0.067767 |
| 3 1 | 3 5 | 63 | | 0.173493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.777772 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.453173 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.191012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.062167
Printed all double excitations greater than 0.190093
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= 0.421389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228691 6.223004
2 0.421491 11.469348
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= 0.421491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228691 6.223004
2 0.421491 11.469348
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.514398191327047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3418 %
Double Excitation Contribution (+/-): 0.0586 % / 0.5996 %
||T1||/||T2|| : 12.2856
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 | | 0.930173 |
| 3 1 | 2 5 | 62 | | -0.350869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029406 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040016 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026154 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1142 %
Double Excitation Contribution (+/-): 0.0786 % / 0.8072 %
||T1||/||T2|| : 10.5776
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 | | 0.339895 |
| 3 1 | 2 5 | 62 | | 0.927106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024205 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043397 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036569 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029291 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228746 6.224486
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.707143326269062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.0582 % / 0.5961 %
||T1||/||T2|| : 12.3219
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 | | 0.930218 |
| 3 1 | 2 5 | 62 | | -0.350823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029234 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039904 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026096 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016178
*******************************************************************************
--------------------------
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= 0.792914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5526858368 15.0393466527
2 0.6653042568 18.1038497493
3 0.7535687075 20.5056476294
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.383203142688487
@@ 4 2 -122.270584722659365
@@ 4 3 -122.182320271956684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8439 %
Double Excitation Contribution : 39.1561 %
||T1||/||T2|| : 1.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.777950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.436669 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.279253 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.279253 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.156005
Printed all double excitations greater than 0.125150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3856 %
Double Excitation Contribution : 67.6144 %
||T1||/||T2|| : 0.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.559081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.673267 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.285153 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.285153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.113817
Printed all double excitations greater than 0.164456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0436 %
Double Excitation Contribution : 97.9564 %
||T1||/||T2|| : 0.1444
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 | | -0.099690 |
| 3 2 | 1 1 | 31 | | 0.099690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.684863 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.684863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.028591
Printed all double excitations greater than 0.197946
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= 0.753569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552867 15.044278
2 0.665665 18.113657
3 0.753976 20.516721
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= 0.753976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552865 15.044229
2 0.665661 18.113558
3 0.753972 20.516609
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.181917451483955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0345 %
Double Excitation Contribution : 38.9655 %
||T1||/||T2|| : 1.2515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.779180 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.435125 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.278730 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.278730 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.156249
Printed all double excitations greater than 0.124845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2388 %
Double Excitation Contribution : 67.7612 %
||T1||/||T2|| : 0.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.557715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.673606 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.286173 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.286173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.113558
Printed all double excitations greater than 0.164634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0496 %
Double Excitation Contribution : 97.9504 %
||T1||/||T2|| : 0.1447
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 | | -0.099836 |
| 3 2 | 1 1 | 31 | | 0.099836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.684845 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.684845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.028633
Printed all double excitations greater than 0.197940
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= 0.665661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553252 15.054748
2 0.666434 18.134586
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= 0.666434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553249 15.054660
2 0.666427 18.134409
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.269461699073887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4415 %
Double Excitation Contribution : 38.5585 %
||T1||/||T2|| : 1.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.781800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.431828 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.277598 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.277598 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.156769
Printed all double excitations greater than 0.124191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9317 %
Double Excitation Contribution : 68.0683 %
||T1||/||T2|| : 0.6849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.554825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.674297 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.288317 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.288317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.113016
Printed all double excitations greater than 0.165007
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553708 15.067157
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553706 15.067109
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.382182896806356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9286 %
Double Excitation Contribution : 38.0714 %
||T1||/||T2|| : 1.2754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.784920 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.427885 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.276222 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.276222 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.157389
Printed all double excitations greater than 0.123404
*******************************************************************************
--------------------------
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= 0.799917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5646712547 15.3654864645
2 0.6028065394 16.4032003476
3 0.7614624042 20.7204460408
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.371217724772876
@@ 4 2 -122.333082440103240
@@ 4 3 -122.174426575342167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0850 %
Double Excitation Contribution (+/-): 0.0697 % / 0.8453 %
||T1||/||T2|| : 10.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.992987 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022932 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022932 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.038193 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040190 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6477 %
Double Excitation Contribution (+/-): 0.2568 % / 96.0955 %
||T1||/||T2|| : 0.1946
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 | | -0.126177 |
| 2 3 | 2 1 | 47 | | 0.045053 |
| 3 2 | 1 1 | 31 | | 0.126177 |
| 3 2 | 2 1 | 32 | | -0.045053 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.768920 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.408087 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.408087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.038198
Printed all double excitations greater than 0.196318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6913 %
Double Excitation Contribution (+/-): 0.2758 % / 88.0329 %
||T1||/||T2|| : 0.3639
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 | | -0.219780 |
| 3 2 | 1 1 | 31 | | -0.219780 |
| 4 1 | 1 5 | 25 | | -0.127244 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.646798 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.646798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.068385
Printed all double excitations greater than 0.187945
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= 0.761462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564674 15.365550
2 0.603303 16.416699
3 0.761852 20.731040
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= 0.761852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564674 15.365549
2 0.603298 16.416569
3 0.761848 20.730947
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.174040674439695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0854 %
Double Excitation Contribution (+/-): 0.0698 % / 0.8448 %
||T1||/||T2|| : 10.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.992989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022889 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022889 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.038188 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040185 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6619 %
Double Excitation Contribution (+/-): 0.2565 % / 96.0817 %
||T1||/||T2|| : 0.1950
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 | | -0.126421 |
| 2 3 | 2 1 | 47 | | 0.045156 |
| 3 2 | 1 1 | 31 | | 0.126421 |
| 3 2 | 2 1 | 32 | | -0.045156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.768474 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.408421 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.408421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.038272
Printed all double excitations greater than 0.196304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7417 %
Double Excitation Contribution (+/-): 0.2752 % / 87.9831 %
||T1||/||T2|| : 0.3647
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 | | -0.220394 |
| 3 2 | 1 1 | 31 | | -0.220394 |
| 4 1 | 1 5 | 25 | | -0.127049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.646609 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.646609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.068532
Printed all double excitations greater than 0.187892
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= 0.603298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564742 15.367410
2 0.605200 16.468337
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= 0.605200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564742 15.367408
2 0.605180 16.467774
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.330709420005888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0915 %
Double Excitation Contribution (+/-): 0.0693 % / 0.8392 %
||T1||/||T2|| : 10.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022801 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022801 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.037977 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040088 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7178 %
Double Excitation Contribution (+/-): 0.2554 % / 96.0269 %
||T1||/||T2|| : 0.1965
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 | | -0.127349 |
| 2 3 | 2 1 | 47 | | 0.045622 |
| 3 2 | 1 1 | 31 | | 0.127349 |
| 3 2 | 2 1 | 32 | | -0.045622 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.766623 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.409758 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.409758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.038563
Printed all double excitations greater than 0.196247
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564743 15.367442
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.371145872554422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0915 %
Double Excitation Contribution (+/-): 0.0693 % / 0.8392 %
||T1||/||T2|| : 10.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022801 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022801 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.037977 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040088 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019063
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.5727740930
Total MP2 energy: -122.9157138178
Total CC2 energy: -122.9173109154
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2896158 | 7.88085 | 63563.313 | 97.61 |
| ^1A1 | 2 | 0.3874631 | 10.54341 | 85038.312 | 98.15 |
| ^1A1 | 3 | 0.5930425 | 16.13751 | 130157.788 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2663958 | 7.24900 | 58467.116 | 99.51 |
| ^3A1 | 2 | 0.3303505 | 8.98930 | 72503.561 | 99.70 |
| ^3A1 | 3 | 0.5663174 | 15.41028 | 124292.301 | 99.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2844264 | 7.73964 | 62424.377 | 96.93 |
| ^1B1 | 2 | 0.5070046 | 13.79630 | 111274.657 | 97.87 |
| ^1B1 | 3 | 0.7271349 | 19.78635 | 159587.665 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2273389 | 6.18621 | 49895.116 | 99.67 |
| ^3B1 | 2 | 0.4219554 | 11.48199 | 92608.501 | 99.60 |
| ^3B1 | 3 | 0.7183303 | 19.54676 | 157655.272 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2844264 | 7.73964 | 62424.377 | 96.93 |
| ^1B2 | 2 | 0.5070046 | 13.79630 | 111274.657 | 97.87 |
| ^1B2 | 3 | 0.7271349 | 19.78635 | 159587.665 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2273389 | 6.18621 | 49895.116 | 99.67 |
| ^3B2 | 2 | 0.4219554 | 11.48199 | 92608.501 | 99.60 |
| ^3B2 | 3 | 0.7183303 | 19.54676 | 157655.272 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5930422 | 16.13750 | 130157.709 | 95.94 |
| ^1A2 | 2 | 0.8944974 | 24.34051 | 196319.478 | 93.62 |
| ^1A2 | 3 | 0.8973373 | 24.41779 | 196942.771 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5663167 | 15.41026 | 124292.157 | 99.66 |
| ^3A2 | 2 | 0.8854729 | 24.09494 | 194338.831 | 98.65 |
| ^3A2 | 3 | 0.8949093 | 24.35172 | 196409.876 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.6276951501
2 ^1A1 -122.5298478532
3 ^1A1 -122.3242683932
1 ^3A1 -122.6509151298
2 ^3A1 -122.5869603800
3 ^3A1 -122.3509935181
1 ^1B1 -122.6328845232
2 ^1B1 -122.4103062691
3 ^1B1 -122.1901760058
1 ^3B1 -122.6899720381
2 ^3B1 -122.4953555317
3 ^3B1 -122.1989806336
1 ^1B2 -122.6328845232
2 ^1B2 -122.4103062691
3 ^1B2 -122.1901760058
1 ^3B2 -122.6899720381
2 ^3B2 -122.4953555317
3 ^3B2 -122.1989806336
1 ^1A2 -122.3242687520
2 ^1A2 -122.0228135500
3 ^1A2 -122.0199736189
1 ^3A2 -122.3509941727
2 ^3A2 -122.0318380393
3 ^3A2 -122.0224016652
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.9173109154
Total CCSD energy: -122.9282849329
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2885222 | 7.85109 | 63323.309 | 96.16 |
| ^1A1 | 2 | 0.3831001 | 10.42468 | 84080.749 | 96.31 |
| ^1A1 | 3 | 0.5655886 | 15.39045 | 124132.340 | 80.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2671124 | 7.26850 | 58624.386 | 99.23 |
| ^3A1 | 2 | 0.3318612 | 9.03040 | 72835.112 | 99.46 |
| ^3A1 | 3 | 0.5649040 | 15.37182 | 123982.091 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2810626 | 7.64810 | 61686.121 | 94.69 |
| ^1B1 | 2 | 0.5046343 | 13.73180 | 110754.436 | 95.67 |
| ^1B1 | 3 | 0.6970407 | 18.96744 | 152982.743 | 60.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2284201 | 6.21563 | 50132.418 | 99.41 |
| ^3B1 | 2 | 0.4215611 | 11.47126 | 92521.962 | 99.23 |
| ^3B1 | 3 | 0.7008242 | 19.07040 | 153813.128 | 47.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2810626 | 7.64810 | 61686.121 | 94.69 |
| ^1B2 | 2 | 0.5046343 | 13.73180 | 110754.436 | 95.67 |
| ^1B2 | 3 | 0.6970407 | 18.96744 | 152982.743 | 60.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2284201 | 6.21563 | 50132.418 | 99.41 |
| ^3B2 | 2 | 0.4215611 | 11.47126 | 92521.962 | 99.23 |
| ^3B2 | 3 | 0.7008242 | 19.07040 | 153813.128 | 47.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5655889 | 15.39046 | 124132.424 | 75.12 |
| ^1A2 | 2 | 0.6979439 | 18.99202 | 153180.977 | 21.18 |
| ^1A2 | 3 | 0.7929142 | 21.57629 | 174024.556 | 3.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5649040 | 15.37182 | 123982.088 | 99.22 |
| ^3A2 | 2 | 0.6470296 | 17.60657 | 142006.590 | 5.36 |
| ^3A2 | 3 | 0.7999166 | 21.76684 | 175561.395 | 20.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.6397627058
2 ^1A1 -122.5451848500
3 ^1A1 -122.3626963694
1 ^3A1 -122.6611725740
2 ^3A1 -122.5964237414
3 ^3A1 -122.3633809565
1 ^1B1 -122.6472222845
2 ^1B1 -122.4236505862
3 ^1B1 -122.2312442600
1 ^3B1 -122.6998648279
2 ^3B1 -122.5067238510
3 ^3B1 -122.2274607470
1 ^1B2 -122.6472222845
2 ^1B2 -122.4236505862
3 ^1B2 -122.2312442600
1 ^3B2 -122.6998648279
2 ^3B2 -122.5067238510
3 ^3B2 -122.2274607470
1 ^1A2 -122.3626959889
2 ^1A2 -122.2303410419
3 ^1A2 -122.1353707064
1 ^3A2 -122.3633809711
2 ^3A2 -122.2812552952
3 ^3A2 -122.1283683537
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.9282849329
Total CC3 energy: -122.9358889795
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2875534 | 7.82473 | 63110.671 | 95.55 |
| ^1A1 | 2 | 0.3818903 | 10.39176 | 83815.229 | 95.97 |
| ^1A1 | 3 | 0.5537068 | 15.06713 | 121524.599 | 69.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2667176 | 7.25776 | 58537.749 | 99.12 |
| ^3A1 | 2 | 0.3324584 | 9.04665 | 72966.181 | 99.39 |
| ^3A1 | 3 | 0.5647581 | 15.36785 | 123950.068 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2802203 | 7.62518 | 61501.257 | 94.06 |
| ^1B1 | 2 | 0.5033141 | 13.69587 | 110464.667 | 94.79 |
| ^1B1 | 3 | 0.6672985 | 18.15812 | 146455.098 | 21.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2287457 | 6.22449 | 50203.867 | 99.35 |
| ^3B1 | 2 | 0.4214908 | 11.46935 | 92506.535 | 99.11 |
| ^3B1 | 3 | 0.6555036 | 17.83716 | 143866.419 | 9.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2802203 | 7.62518 | 61501.257 | 94.06 |
| ^1B2 | 2 | 0.5033141 | 13.69587 | 110464.667 | 94.79 |
| ^1B2 | 3 | 0.6672985 | 18.15812 | 146455.098 | 21.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2287457 | 6.22449 | 50203.867 | 99.35 |
| ^3B2 | 2 | 0.4214908 | 11.46935 | 92506.535 | 99.11 |
| ^3B2 | 3 | 0.6555036 | 17.83716 | 143866.419 | 9.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5537061 | 15.06711 | 121524.437 | 61.93 |
| ^1A2 | 2 | 0.6664273 | 18.13441 | 146263.880 | 31.93 |
| ^1A2 | 3 | 0.7539715 | 20.51661 | 165477.622 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5647431 | 15.36744 | 123946.784 | 99.09 |
| ^3A2 | 2 | 0.6051796 | 16.46777 | 132821.560 | 3.72 |
| ^3A2 | 3 | 0.7618483 | 20.73095 | 167206.374 | 11.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.6483355999
2 ^1A1 -122.5539986917
3 ^1A1 -122.3821821612
1 ^3A1 -122.6691713686
2 ^3A1 -122.6034305917
3 ^3A1 -122.3711309092
1 ^1B1 -122.6556686337
2 ^1B1 -122.4325749163
3 ^1B1 -122.2685904494
1 ^3B1 -122.7071433263
2 ^3B1 -122.5143981913
3 ^3B1 -122.2803853352
1 ^1B2 -122.6556686337
2 ^1B2 -122.4325749163
3 ^1B2 -122.2685904494
1 ^3B2 -122.7071433263
2 ^3B2 -122.5143981913
3 ^3B2 -122.2803853352
1 ^1A2 -122.3821828968
2 ^1A2 -122.2694616991
3 ^1A2 -122.1819174515
1 ^3A2 -122.3711458726
2 ^3A2 -122.3307094200
3 ^3A2 -122.1740406744
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 23543.345 2386.788
Date and time (Linux) : Wed Oct 9 16:20:12 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 32 minutes 25 seconds
Total wall time used in DALTON: 39 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 16:20:12 2019
Host name : nazare076.cluster
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