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BSE-PES/Data/diatomics/BF/DZ/bf_bf-35.out
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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 15:34:56 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
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-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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-pVDZ"
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-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.28408899 Isotope 1
5 : 0.00000000 0.00000000 -2.21591101 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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 -2.2159110086
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.910163 0.000000 1.000000 0.000000
IC 23.910163 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21136.58 MHz ( 0.705040 cm-1)
@ Nuclear repulsion energy : 12.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
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 0.47724588 1.21303795 4.04625907
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.10 seconds
Total wall time used in HERMIT: 0.05 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
-26.383091 -7.695872 -1.624712 -0.784499 -0.445271
-0.251654
Huckel EWMO eigenvalues for symmetry : 2
-0.740164 -0.299736
Huckel EWMO eigenvalues for symmetry : 3
-0.740164 -0.299736
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:34:56 2019
Host name : nazare087.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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** 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 )
@ 1 -123.906924432 1.29D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.988496
@ MULPOP B 0.68; F -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.972841104 7.46D-01 -6.59D-02 5 1 1 0
Virial theorem: -V/T = 2.013989
@ MULPOP B 0.45; F -0.45;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -123.993976063 1.14D-01 -2.11D-02 5 1 1 0
Virial theorem: -V/T = 2.004551
@ MULPOP B 0.52; F -0.52;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.996178707 4.67D-02 -2.20D-03 5 1 1 0
Virial theorem: -V/T = 2.003763
@ MULPOP B 0.53; F -0.53;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.996862632 1.86D-02 -6.84D-04 5 1 1 0
Virial theorem: -V/T = 2.003853
@ MULPOP B 0.53; F -0.53;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -123.996988677 2.88D-03 -1.26D-04 5 1 1 0
Virial theorem: -V/T = 2.003839
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 7 -123.996990489 3.88D-04 -1.81D-06 5 1 1 0
Virial theorem: -V/T = 2.003817
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 8 -123.996990513 7.92D-05 -2.40D-08 5 1 1 0
Virial theorem: -V/T = 2.003819
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 9 -123.996990514 7.20D-06 -4.74D-10 5 1 1 0
Virial theorem: -V/T = 2.003818
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 10 -123.996990514 1.09D-06 -6.93D-12 5 1 1 0
Virial theorem: -V/T = 2.003818
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 11 -123.996990514 3.04D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.996990513857 3.04D-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 -26.22605355 -7.82944959 -1.46277682 -0.63629195 -0.46204028
0.13626012 0.39955553 0.45332266 0.84474946 1.02181801
1.59532770 1.62985056 2.25410218 4.07091207 4.20972566
8.08655639
2 B1 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569
4.09225614
3 B2 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569
4.09225614
4 A2 0.84474946 4.07091207
E(LUMO) : 0.02436469 au (symmetry 3)
- E(HOMO) : -0.46204028 au (symmetry 1)
------------------------------------------
gap : 0.48640497 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.037 0.010
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.996990513857
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -136.854133370999
@ Final gradient norm: 0.000000303615
Date and time (Linux) : Wed Oct 9 15:34:56 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0001 0.9996 -0.0036 -0.0221 0.0146 0.0218 0.5914
2 B :s -0.0002 -0.0009 0.0596 -0.7900 0.7724 0.3912 2.5631
3 B :s 0.0005 0.0033 -0.0061 0.1810 -0.0089 -0.0589 -3.4988
4 B :pz 0.0003 0.0029 0.0522 -0.1206 -0.4250 0.6846 -0.6246
5 B :pz 0.0003 -0.0020 -0.0081 0.0671 0.0679 0.4345 0.5668
6 B :dxx -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640
7 B :dyy -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640
8 B :dzz 0.0002 -0.0005 0.0073 -0.0136 -0.0253 -0.0206 0.1940
9 F :s 1.0004 0.0001 -0.0074 0.0034 0.0023 0.0174 0.0004
10 F :s 0.0029 0.0004 0.9512 0.1559 0.0016 -0.1637 0.0680
11 F :s -0.0013 -0.0006 0.0295 0.0301 -0.0126 -0.3360 0.1022
12 F :pz -0.0008 -0.0006 -0.0264 0.6310 0.5581 0.3888 -0.0259
13 F :pz 0.0009 0.0009 -0.0038 0.0289 0.0477 0.1292 -0.0316
Orbital 8 9 10 11 12 13 14
1 B :s -0.2565 0.0000 -0.0586 -0.1588 -0.0554 0.1119 0.0000
2 B :s -1.1648 0.0000 -0.0193 -2.5037 0.2349 0.4225 0.0000
3 B :s 1.5027 -0.0000 0.4959 -0.1802 0.4578 -0.7676 -0.0000
4 B :pz -1.5065 0.0000 0.1412 0.0187 -0.4639 -0.4322 0.0000
5 B :pz 1.8224 -0.0000 0.2338 0.0492 0.3473 -0.3724 -0.0000
6 B :dxx -0.0567 -0.4999 -0.3834 0.7071 -0.2359 0.0992 0.0092
7 B :dyy -0.0567 0.4999 -0.3834 0.7071 -0.2359 0.0992 -0.0092
8 B :dzz -0.0379 0.0000 0.5945 0.8350 -0.2352 -0.4121 -0.0000
9 F :s 0.0342 0.0000 -0.0424 0.0242 0.1760 -0.6481 0.0000
10 F :s 0.0355 0.0000 -0.4178 0.0425 0.7951 -2.6374 0.0000
11 F :s -0.4933 -0.0000 -0.0439 -0.1667 -1.0260 3.9550 -0.0000
12 F :pz -0.2681 -0.0000 0.0893 0.3663 1.2345 0.5164 -0.0000
13 F :pz 0.1315 0.0000 0.4151 -0.1861 -1.6504 -1.1252 0.0000
14 F :dxx 0.0171 -0.0034 -0.0132 0.0048 0.0528 -0.1166 -0.5000
15 F :dyy 0.0171 0.0034 -0.0132 0.0048 0.0528 -0.1166 0.5000
16 F :dzz 0.0027 -0.0000 -0.0015 0.0186 0.0316 -0.1845 -0.0000
Orbital 15
2 B :s 0.1310
3 B :s 0.0734
4 B :pz -0.2609
5 B :pz 0.0550
6 B :dxx -0.0278
7 B :dyy -0.0278
8 B :dzz -0.2419
9 F :s -0.1032
10 F :s -0.4306
11 F :s 0.6006
12 F :pz 0.1149
13 F :pz -0.3229
14 F :dxx -0.2903
15 F :dyy -0.2903
16 F :dzz 0.5861
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196
2 B :px -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215
3 B :dxz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075
4 F :px -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407
5 F :px -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693
6 F :dxz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196
2 B :py -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215
3 B :dyz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075
4 F :py -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407
5 F :py -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693
6 F :dyz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9999 -0.0185
2 F :dxy -0.0068 1.0000
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:34:56 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.2648901469307674
Iter. 1: Coupled cluster CC2 energy : -124.2638684205430337
Iter. 2: Coupled cluster CC2 energy : -124.2720633664176972
Iter. 3: Coupled cluster CC2 energy : -124.2777975178651246
Iter. 4: Coupled cluster CC2 energy : -124.2800482147063548
Iter. 5: Coupled cluster CC2 energy : -124.2808380767035317
Iter. 6: Coupled cluster CC2 energy : -124.2809435915403213
Iter. 7: Coupled cluster CC2 energy : -124.2811250592649372
Iter. 8: Coupled cluster CC2 energy : -124.2811215719798668
Iter. 9: Coupled cluster CC2 energy : -124.2811177648381573
Iter. 10: Coupled cluster CC2 energy : -124.2811196664261644
Iter. 11: Coupled cluster CC2 energy : -124.2811175720413956
Iter. 12: Coupled cluster CC2 energy : -124.2811173134998057
Iter. 13: Coupled cluster CC2 energy : -124.2811168794997201
Iter. 14: Coupled cluster CC2 energy : -124.2811158394088409
Iter. 15: Coupled cluster CC2 energy : -124.2811157187242372
Iter. 16: Coupled cluster CC2 energy : -124.2811156605584699
Iter. 17: Coupled cluster CC2 energy : -124.2811156625024154
CC2 energy converged to within 0.10D-07 is -124.281115662502
Final 2-norm of the CC vector function: 9.36664908D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9969905139
Total MP2 energy: -124.2648901469
Total CC2 energy: -124.2811156625
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697713305 4.6197129018
2 0.1734014129 4.7184924685
3 0.3365057769 9.1567879850
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.111344332011129
@@ 1 2 -124.107714249618894
@@ 1 3 -123.944609885567957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5095 %
Double Excitation Contribution : 14.4905 %
||T1||/||T2|| : 2.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.637003 |
| 3 3 | 1 1 | 61 | | 0.637003 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.097739 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.097739 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.129847 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.219493 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.129847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.184943
Printed all double excitations greater than 0.076133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2626 %
Double Excitation Contribution : 10.7374 %
||T1||/||T2|| : 2.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.661388 |
| 3 3 | 1 1 | 61 | | -0.661388 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.073691 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.104893 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.073691 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.104893 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.134118 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.134118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188958
Printed all double excitations greater than 0.065536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5650 %
Double Excitation Contribution : 7.4350 %
||T1||/||T2|| : 3.5284
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 | 45 | | 0.924257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.126473 |
| 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.056886 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.097251 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.097251 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.060728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192421
Printed all double excitations greater than 0.054534
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1693968812 4.6095236178
2 0.1735983985 4.7238527199
3 0.2197951610 5.9809305729
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.111718781320874
@@ 1 2 -124.107517263998460
@@ 1 3 -124.061320501522559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7567 %
Double Excitation Contribution (+/-): 2.4647 % / 1.7786 %
||T1||/||T2|| : 4.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.683548 |
| 3 3 | 1 1 | 61 | | 0.683548 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.055254 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.051679 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055254 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.051679 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.105366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4361 %
Double Excitation Contribution (+/-): 1.3238 % / 3.2401 %
||T1||/||T2|| : 4.5728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.683938 |
| 3 3 | 1 1 | 61 | | 0.683938 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.054082 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.054071 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.054082 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.054071 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.116882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195383
Printed all double excitations greater than 0.042727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9437 %
Double Excitation Contribution (+/-): 0.3215 % / 0.7348 %
||T1||/||T2|| : 9.6782
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 | 45 | | 0.963565 |
| 1 1 | 3 5 | 47 | | -0.205145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.020572 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.029245 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.036170 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.029245 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.036170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020555
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1788093375 4.8656495835
2 0.2811044786 7.6492419711
3 0.3548604477 9.6562439825
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.102306324985932
@@ 2 2 -124.000011183872260
@@ 2 3 -123.926255214832793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8067 %
Double Excitation Contribution : 8.1933 %
||T1||/||T2|| : 3.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.278652 |
| 2 1 | 1 5 | 21 | | 0.902329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.063515 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.102847 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090966 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.068202 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.116978 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.076697 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3297 %
Double Excitation Contribution : 9.6703 %
||T1||/||T2|| : 3.0563
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 | 26 | | 0.932945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.087798 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.153067 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.128695 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.130111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190084
Printed all double excitations greater than 0.062194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0660 %
Double Excitation Contribution : 6.9340 %
||T1||/||T2|| : 3.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.895791 |
| 2 1 | 1 5 | 21 | | -0.315740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.052892 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.052867 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116471 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.055688 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.105979 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.087772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052665
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1052348027 2.8635846473
2 0.2599311540 7.0730864989
3 0.2710352467 7.3752442324
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.175880859847624
@@ 2 2 -124.021184508530183
@@ 2 3 -124.010080415802037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1061 %
Double Excitation Contribution (+/-): 0.2108 % / 0.6831 %
||T1||/||T2|| : 10.5296
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 | 21 | | 0.955961 |
| 2 1 | 2 5 | 22 | | -0.209668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.019652 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.022092 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.022775 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.028244 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.022806 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.024141 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1355 %
Double Excitation Contribution (+/-): 0.7002 % / 2.1642 %
||T1||/||T2|| : 5.8233
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 | 26 | | 0.733817 |
| 2 1 | 1 4 | 16 | | -0.621188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037171 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.053672 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.043763 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.049115 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034026 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.042235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7878 %
Double Excitation Contribution (+/-): 0.7390 % / 2.4732 %
||T1||/||T2|| : 5.4892
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 | 26 | | 0.698839 |
| 2 1 | 1 4 | 16 | | 0.658703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.041750 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040292 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.056139 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.042020 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.047347 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.037816 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.036545 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.041159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035845
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1788093375 4.8656495835
2 0.2811044786 7.6492419711
3 0.3548604477 9.6562439825
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.102306324985932
@@ 3 2 -124.000011183872260
@@ 3 3 -123.926255214832793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8067 %
Double Excitation Contribution : 8.1933 %
||T1||/||T2|| : 3.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.278652 |
| 3 1 | 1 5 | 21 | | 0.902329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.063515 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090966 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.102847 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.068202 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068908 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.116978 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.076697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3297 %
Double Excitation Contribution : 9.6703 %
||T1||/||T2|| : 3.0563
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 | 28 | | 0.932945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.087798 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.130111 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.128695 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.153067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190084
Printed all double excitations greater than 0.062194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0660 %
Double Excitation Contribution : 6.9340 %
||T1||/||T2|| : 3.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.895791 |
| 3 1 | 1 5 | 21 | | -0.315740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.052867 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.052892 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116471 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.087772 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.055688 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.105979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052665
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1052348027 2.8635846473
2 0.2599311540 7.0730864989
3 0.2710352467 7.3752442324
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.175880859847624
@@ 3 2 -124.021184508530183
@@ 3 3 -124.010080415802037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1061 %
Double Excitation Contribution (+/-): 0.2108 % / 0.6831 %
||T1||/||T2|| : 10.5296
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 | 21 | | 0.955961 |
| 3 1 | 2 5 | 22 | | -0.209668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.019652 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.028244 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.022092 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.022806 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.024141 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023714 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.022775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1355 %
Double Excitation Contribution (+/-): 0.7002 % / 2.1642 %
||T1||/||T2|| : 5.8233
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 | 28 | | 0.733817 |
| 3 1 | 1 4 | 16 | | -0.621188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037171 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.042235 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.049115 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034026 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.053672 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.043763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7878 %
Double Excitation Contribution (+/-): 0.7390 % / 2.4732 %
||T1||/||T2|| : 5.4892
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 | 28 | | 0.698839 |
| 3 1 | 1 4 | 16 | | 0.658703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.041750 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040292 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.041159 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.047347 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036545 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.037816 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.056139 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.042020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035845
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734022133 4.7185142484
2 0.1758995092 4.7864691263
3 0.5849645735 15.9176957597
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.107713449223581
@@ 4 2 -124.105216153335462
@@ 4 3 -123.696151088965337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1023 %
Double Excitation Contribution : 13.8977 %
||T1||/||T2|| : 2.4891
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 | 16 | | 0.649574 |
| 3 2 | 1 1 | 11 | | 0.649574 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.136348 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.103021 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127112 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127112 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.103021 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.136348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.185583
Printed all double excitations greater than 0.074559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0646 %
Double Excitation Contribution : 12.9354 %
||T1||/||T2|| : 2.5944
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 | 16 | | -0.653192 |
| 3 2 | 1 1 | 11 | | 0.653192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | 0.072877 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.122411 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.072877 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.103771 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.122411 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.122411 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.103771 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.122411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.186617
Printed all double excitations greater than 0.071932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0605 %
Double Excitation Contribution : 13.9395 %
||T1||/||T2|| : 2.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.647513 |
| 3 2 | 2 1 | 12 | | 0.647513 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.107093 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.131664 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.107093 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.121980 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.121980 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.131664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.185538
Printed all double excitations greater than 0.074671
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735989343 4.7238673008
2 0.1751232098 4.7653449449
3 0.5862685838 15.9531796845
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.107516728159368
@@ 4 2 -124.105992452741660
@@ 4 3 -123.694847078684120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4360 %
Double Excitation Contribution (+/-): 1.3238 % / 3.2402 %
||T1||/||T2|| : 4.5728
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 | 16 | | 0.683937 |
| 3 2 | 1 1 | 11 | | 0.683937 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.060886 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.054084 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.054074 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.056001 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056001 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.054084 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.054074 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.060886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195383
Printed all double excitations greater than 0.042727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1071 %
Double Excitation Contribution (+/-): 1.3373 % / 3.5555 %
||T1||/||T2|| : 4.4088
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 | 16 | | -0.682778 |
| 3 2 | 1 1 | 11 | | 0.682778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.068785 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.054136 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.054178 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.059039 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.059039 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.054136 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.054178 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.068785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4950 %
Double Excitation Contribution (+/-): 1.8299 % / 3.6751 %
||T1||/||T2|| : 4.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.678895 |
| 3 2 | 2 1 | 12 | | 0.678895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 3 5 | 5 55 | (+) 2529 | 0.053984 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.056229 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.051427 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.067454 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (+) 2204 | 0.053984 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.056229 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.062373 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.051427 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.062373 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.067454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046925
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.2811156625024154
Iter. 1: Coupled cluster CCSD energy : -124.2671425973916115
Iter. 2: Coupled cluster CCSD energy : -124.2762760846196954
Iter. 3: Coupled cluster CCSD energy : -124.2832253141827721
Iter. 4: Coupled cluster CCSD energy : -124.2826876596082570
Iter. 5: Coupled cluster CCSD energy : -124.2828305249438330
Iter. 6: Coupled cluster CCSD energy : -124.2824488843352100
Iter. 7: Coupled cluster CCSD energy : -124.2823527941696824
Iter. 8: Coupled cluster CCSD energy : -124.2823666315755560
Iter. 9: Coupled cluster CCSD energy : -124.2823747070138865
Iter. 10: Coupled cluster CCSD energy : -124.2823728507178487
Iter. 11: Coupled cluster CCSD energy : -124.2823752876705043
Iter. 12: Coupled cluster CCSD energy : -124.2823750119120518
Iter. 13: Coupled cluster CCSD energy : -124.2823750084723287
CCSD energy converged to within 0.10D-07 is -124.282375008472
Final 2-norm of the CC vector function: 5.80324195D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2811156625
Total CCSD energy: -124.2823750085
+--------------------------------------------+
! 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: 3902
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 0.2143619810 5.8330862255
2 0.2311378313 6.2895803326
3 0.3585693805 9.7571691789
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.068013027454953
@@ 1 2 -124.051237177184348
@@ 1 3 -123.923805627964242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2508 %
Double Excitation Contribution : 7.7492 %
||T1||/||T2|| : 3.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.673636 |
| 3 3 | 1 1 | 61 | | -0.673636 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.107459 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.107459 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067199 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.067199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1018 %
Double Excitation Contribution : 7.8982 %
||T1||/||T2|| : 3.4148
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 | 45 | | 0.347160 |
| 2 2 | 1 1 | 56 | | 0.614922 |
| 3 3 | 1 1 | 61 | | 0.614922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.095657 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.079395 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.079395 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.060321 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.093419 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.060321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191939
Printed all double excitations greater than 0.056208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5599 %
Double Excitation Contribution : 8.4401 %
||T1||/||T2|| : 3.2937
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 | 45 | | 0.840806 |
| 2 2 | 1 1 | 56 | | -0.288693 |
| 3 3 | 1 1 | 61 | | -0.288693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.123539 |
| 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.061569 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.066415 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.066415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.191374
Printed all double excitations greater than 0.058104
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.2024209112 5.5081531861
2 0.2105490256 5.7293304304
3 0.2184180930 5.9434586458
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.079954097297488
@@ 1 2 -124.071825982879204
@@ 1 3 -124.063956915517039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3334 %
Double Excitation Contribution (+/-): 1.2041 % / 1.4625 %
||T1||/||T2|| : 6.0416
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 | 45 | | -0.264848 |
| 2 2 | 1 1 | 56 | | 0.660514 |
| 3 3 | 1 1 | 61 | | 0.660514 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.054041 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.049611 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.054041 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.049611 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.044518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0859 %
Double Excitation Contribution (+/-): 0.8805 % / 2.0336 %
||T1||/||T2|| : 5.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.690832 |
| 3 3 | 1 1 | 61 | | 0.690832 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.051815 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056866 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.051815 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056866 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.054691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.2265 % / 1.0808 %
||T1||/||T2|| : 8.6888
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 | 45 | | 0.926240 |
| 1 1 | 3 5 | 47 | | -0.204468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.026647 |
| 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | 0.022914 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.033016 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.033016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022867
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1855880838 5.0501086544
2 0.2800676459 7.6210283166
3 0.3528438390 9.6013692693
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.096786924623800
@@ 2 2 -124.002307362599197
@@ 2 3 -123.929531169468333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0945 %
Double Excitation Contribution : 7.9055 %
||T1||/||T2|| : 3.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.255011 |
| 2 1 | 1 5 | 21 | | 0.909463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.091925 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.151288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.056234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6799 %
Double Excitation Contribution : 9.3201 %
||T1||/||T2|| : 3.1192
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 | 26 | | 0.929858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.095443 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.073394 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.180688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190452
Printed all double excitations greater than 0.061058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3470 %
Double Excitation Contribution : 14.6530 %
||T1||/||T2|| : 2.4134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868782 |
| 2 1 | 1 5 | 21 | | -0.259877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.284113 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.085504 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.098011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.184767
Printed all double excitations greater than 0.076559
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1142173318 3.1080116998
2 0.2605829186 7.0908219179
3 0.2741661372 7.4604400956
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.168157676645563
@@ 2 2 -124.021792089824558
@@ 2 3 -124.008208871314395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0935 %
Double Excitation Contribution (+/-): 0.1295 % / 0.7770 %
||T1||/||T2|| : 10.4553
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 | 21 | | 0.955983 |
| 2 1 | 2 5 | 22 | | -0.210332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.039035 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.027264 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5435 %
Double Excitation Contribution (+/-): 0.3318 % / 2.1248 %
||T1||/||T2|| : 6.3014
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 | 26 | | 0.863140 |
| 2 1 | 1 4 | 16 | | -0.428376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.054076 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.040058 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.035926 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.067103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6210 %
Double Excitation Contribution (+/-): 0.3706 % / 3.0085 %
||T1||/||T2|| : 5.3473
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 | 26 | | 0.496163 |
| 2 1 | 1 4 | 16 | | 0.813746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.092148 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.067256 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.038121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1855880838 5.0501086544
2 0.2800676459 7.6210283166
3 0.3528438390 9.6013692693
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.096786924623800
@@ 3 2 -124.002307362599197
@@ 3 3 -123.929531169468333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0945 %
Double Excitation Contribution : 7.9055 %
||T1||/||T2|| : 3.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.255011 |
| 3 1 | 1 5 | 21 | | 0.909463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.091925 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.151288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.056234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6799 %
Double Excitation Contribution : 9.3201 %
||T1||/||T2|| : 3.1192
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 | 28 | | 0.929858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.180688 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.073394 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.095443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190452
Printed all double excitations greater than 0.061058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3470 %
Double Excitation Contribution : 14.6530 %
||T1||/||T2|| : 2.4134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868782 |
| 3 1 | 1 5 | 21 | | -0.259877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.284113 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.085504 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.098011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.184767
Printed all double excitations greater than 0.076559
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1142173318 3.1080116998
2 0.2605829186 7.0908219179
3 0.2741661372 7.4604400956
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.168157676645578
@@ 3 2 -124.021792089824558
@@ 3 3 -124.008208871314395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0935 %
Double Excitation Contribution (+/-): 0.1295 % / 0.7770 %
||T1||/||T2|| : 10.4553
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 | 21 | | 0.955983 |
| 3 1 | 2 5 | 22 | | -0.210332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.039035 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.027264 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.020053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5435 %
Double Excitation Contribution (+/-): 0.3318 % / 2.1248 %
||T1||/||T2|| : 6.3014
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 | 28 | | 0.863140 |
| 3 1 | 1 4 | 16 | | -0.428376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.054076 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.067103 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.035926 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.040058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6210 %
Double Excitation Contribution (+/-): 0.3706 % / 3.0085 %
||T1||/||T2|| : 5.3473
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 | 28 | | 0.496163 |
| 3 1 | 1 4 | 16 | | 0.813746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.092148 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.038121 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.067256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.2143590893 5.8330075389
2 0.2159163736 5.8753834006
3 0.4239659163 11.5366994393
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.068015919134822
@@ 4 2 -124.066458634822936
@@ 4 3 -123.858409092210408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3420 %
Double Excitation Contribution : 8.6580 %
||T1||/||T2|| : 3.2481
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 | 16 | | 0.670310 |
| 3 2 | 1 1 | 11 | | 0.670310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.070082 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.106929 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.063647 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063647 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.106929 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.070082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0608 %
Double Excitation Contribution : 7.9392 %
||T1||/||T2|| : 3.4053
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 | 16 | | -0.672922 |
| 3 2 | 1 1 | 11 | | 0.672922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.060931 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.108198 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.060931 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.060931 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.108198 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.060931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9978 %
Double Excitation Contribution : 96.0022 %
||T1||/||T2|| : 0.2041
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 | 16 | | 0.050623 |
| 3 2 | 1 1 | 11 | | 0.050623 |
| 4 1 | 1 4 | 7 | | 0.040451 |
| 4 1 | 1 5 | 9 | | -0.182153 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.270580 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.270580 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.852207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.039989
Printed all double excitations greater than 0.195961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.2105446202 5.7292105548
2 0.2139009644 5.8205413253
3 0.3837039853 10.4411165662
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.071830388227553
@@ 4 2 -124.068474044066136
@@ 4 3 -123.898671023199455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0859 %
Double Excitation Contribution (+/-): 0.8804 % / 2.0337 %
||T1||/||T2|| : 5.7720
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 | 16 | | 0.690831 |
| 3 2 | 1 1 | 11 | | 0.690831 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051810 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056869 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.051810 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8586 %
Double Excitation Contribution (+/-): 0.8764 % / 2.2650 %
||T1||/||T2|| : 5.5527
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 | 16 | | -0.690197 |
| 3 2 | 1 1 | 11 | | 0.690197 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051462 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056615 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.051462 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.056615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196834
Printed all double excitations greater than 0.035448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6354 %
Double Excitation Contribution (+/-): 7.2379 % / 90.1267 %
||T1||/||T2|| : 0.1645
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 | 16 | | -0.114234 |
| 3 2 | 1 1 | 11 | | 0.114234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.213774 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.254152 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.213774 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.847441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.032468
Printed all double excitations greater than 0.197347
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.2823750084723287
Iter. 1: Coupled cluster CC3 energy : -124.2949795512765121
Iter. 2: Coupled cluster CC3 energy : -124.2937427264457995
Iter. 3: Coupled cluster CC3 energy : -124.2957707339725602
Iter. 4: Coupled cluster CC3 energy : -124.2966426730681775
Iter. 5: Coupled cluster CC3 energy : -124.2968340306429837
Iter. 6: Coupled cluster CC3 energy : -124.2967395572556342
Iter. 7: Coupled cluster CC3 energy : -124.2967524932773244
Iter. 8: Coupled cluster CC3 energy : -124.2967570907417354
Iter. 9: Coupled cluster CC3 energy : -124.2967583216862550
Iter. 10: Coupled cluster CC3 energy : -124.2967586219155578
Iter. 11: Coupled cluster CC3 energy : -124.2967588596115149
Iter. 12: Coupled cluster CC3 energy : -124.2967587533100868
Iter. 13: Coupled cluster CC3 energy : -124.2967587364049251
Iter. 14: Coupled cluster CC3 energy : -124.2967587167315600
Iter. 15: Coupled cluster CC3 energy : -124.2967587180553437
CC3 energy converged to within 0.10D-07 is -124.296758718055
Final 2-norm of the CC vector function: 5.68924245D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2823750085
Total CC3 energy: -124.2967587181
+--------------------------------------------+
! 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: 3902
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= 0.358569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1776394744 4.8338159884
2 0.1837747414 5.0007650977
3 0.3442334028 9.3670673805
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.119119243667285
@@ 1 2 -124.112983976605562
@@ 1 3 -123.952525315291652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7601 %
Double Excitation Contribution : 28.2399 %
||T1||/||T2|| : 1.5941
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 | 45 | | 0.260036 |
| 2 2 | 1 1 | 56 | | 0.554356 |
| 3 3 | 1 1 | 61 | | 0.554356 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.161888 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.161888 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.166659 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.327112 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.166659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.169423
Printed all double excitations greater than 0.106282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2371 %
Double Excitation Contribution : 18.7629 %
||T1||/||T2|| : 2.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.629857 |
| 3 3 | 1 1 | 61 | | -0.629857 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.180126 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.180126 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.161858 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.161858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.180263
Printed all double excitations greater than 0.086632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9251 %
Double Excitation Contribution : 16.0749 %
||T1||/||T2|| : 2.2849
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 | 45 | | 0.877574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.185110 |
| 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.082730 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.106252 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.106252 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.114162 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.100283 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.100283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.183221
Printed all double excitations greater than 0.080187
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= 0.344233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178783 4.864931
2 0.184291 5.014811
3 0.344453 9.373033
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= 0.344453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178764 4.864426
2 0.184286 5.014685
3 0.344449 9.372921
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.952310212174737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2677 %
Double Excitation Contribution : 27.7323 %
||T1||/||T2|| : 1.6143
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 | 45 | | 0.261154 |
| 2 2 | 1 1 | 56 | | 0.556330 |
| 3 3 | 1 1 | 61 | | 0.556330 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.160669 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.160669 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164901 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.322744 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.164901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.170021
Printed all double excitations greater than 0.105323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4246 %
Double Excitation Contribution : 18.5754 %
||T1||/||T2|| : 2.0937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.630612 |
| 3 3 | 1 1 | 61 | | -0.630612 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.179233 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.179233 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.160433 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.160433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.180471
Printed all double excitations greater than 0.086198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0831 %
Double Excitation Contribution : 15.9169 %
||T1||/||T2|| : 2.2984
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 | 45 | | 0.877695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.184167 |
| 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.082479 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.105561 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.105561 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.112860 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.099379 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.099379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.183394
Printed all double excitations greater than 0.079792
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= 0.184286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189129 5.146466
2 0.189290 5.150844
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= 0.189290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188858 5.139085
2 0.189157 5.147228
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= 0.189157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188865 5.139273
2 0.189159 5.147283
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.107599542664545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6322 %
Double Excitation Contribution : 23.3678 %
||T1||/||T2|| : 1.8109
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 | 45 | | 0.271685 |
| 2 2 | 1 1 | 56 | | 0.572765 |
| 3 3 | 1 1 | 61 | | 0.572765 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.149196 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.149196 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148770 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.283333 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.148770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.175080
Printed all double excitations greater than 0.096680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1582 %
Double Excitation Contribution : 16.8418 %
||T1||/||T2|| : 2.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.637591 |
| 3 3 | 1 1 | 61 | | -0.637591 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.170491 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.170491 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.147194 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.147194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.182382
Printed all double excitations greater than 0.082077
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188886 5.139851
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.107872664073668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6407 %
Double Excitation Contribution : 23.3593 %
||T1||/||T2|| : 1.8113
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 | 45 | | 0.271667 |
| 2 2 | 1 1 | 56 | | 0.572806 |
| 3 3 | 1 1 | 61 | | 0.572806 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.149177 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.149177 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148739 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.283256 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.148739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.175089
Printed all double excitations greater than 0.096663
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.218418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847190692 5.0264615619
2 0.1888926822 5.1400313500
3 0.2186792813 5.9505659414
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.112039648891212
@@ 1 2 -124.107866035847096
@@ 1 3 -124.078079436785060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5153 %
Double Excitation Contribution (+/-): 4.3968 % / 3.0878 %
||T1||/||T2|| : 3.5158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.669287 |
| 3 3 | 1 1 | 61 | | 0.669287 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.089066 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.087414 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.089066 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.087414 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.138770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192370
Printed all double excitations greater than 0.054716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1733 %
Double Excitation Contribution (+/-): 2.2082 % / 5.6185 %
||T1||/||T2|| : 3.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.671174 |
| 3 3 | 1 1 | 61 | | 0.671174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.086337 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.091799 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.086337 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.091799 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.146833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192014
Printed all double excitations greater than 0.055952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0067 %
Double Excitation Contribution (+/-): 0.4413 % / 1.5521 %
||T1||/||T2|| : 7.0119
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 | 45 | | 0.953970 |
| 1 1 | 3 5 | 47 | | -0.205615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.031728 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.038059 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.049620 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.038059 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.049620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028237
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= 0.218679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184722 5.026529
2 0.188895 5.140093
3 0.218679 5.950558
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 -124.078079718240843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5153 %
Double Excitation Contribution (+/-): 4.3968 % / 3.0878 %
||T1||/||T2|| : 3.5158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.669287 |
| 3 3 | 1 1 | 61 | | 0.669287 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.089066 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.087414 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.089066 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.087414 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.138770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192370
Printed all double excitations greater than 0.054716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1733 %
Double Excitation Contribution (+/-): 2.2082 % / 5.6185 %
||T1||/||T2|| : 3.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.671174 |
| 3 3 | 1 1 | 61 | | 0.671174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.086337 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.091799 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.086337 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.091799 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.146833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192014
Printed all double excitations greater than 0.055952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0067 %
Double Excitation Contribution (+/-): 0.4413 % / 1.5521 %
||T1||/||T2|| : 7.0119
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 | 45 | | 0.953970 |
| 1 1 | 3 5 | 47 | | -0.205615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.031728 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.038059 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.049620 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.038059 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.049620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028237
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= 0.188895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185312 5.042590
2 0.189583 5.158809
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= 0.189583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185318 5.042768
2 0.189589 5.158971
Converged root to diff. -0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.107170021448468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6856 %
Double Excitation Contribution (+/-): 4.2698 % / 3.0446 %
||T1||/||T2|| : 3.5597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.669818 |
| 3 3 | 1 1 | 61 | | 0.669818 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.088259 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.086546 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.088259 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.086546 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.135706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192547
Printed all double excitations greater than 0.054090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3426 %
Double Excitation Contribution (+/-): 2.1671 % / 5.4903 %
||T1||/||T2|| : 3.4726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.671837 |
| 3 3 | 1 1 | 61 | | 0.671837 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.085461 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.091012 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.085461 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.091012 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.143996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192190
Printed all double excitations greater than 0.055344
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185375 5.044314
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.111383566662738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7046 %
Double Excitation Contribution (+/-): 4.2547 % / 3.0407 %
||T1||/||T2|| : 3.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.669893 |
| 3 3 | 1 1 | 61 | | 0.669893 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.088158 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.086476 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.088158 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.086476 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.135350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192566
Printed all double excitations greater than 0.054020
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.352844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803178165 4.9066973835
2 0.2719516653 7.4001812499
3 0.3290772249 8.9546468010
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.116440901598395
@@ 2 2 -124.024807052798153
@@ 2 3 -123.967681493175434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3774 %
Double Excitation Contribution : 13.6226 %
||T1||/||T2|| : 2.5181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.260267 |
| 2 1 | 1 5 | 21 | | 0.876860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.098601 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.094933 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.106209 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.184529 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.112859 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.102272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.185879
Printed all double excitations greater than 0.073818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0001 %
Double Excitation Contribution : 18.9999 %
||T1||/||T2|| : 2.0647
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 | 26 | | 0.873400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.170848 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.152834 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.100905 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.248218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.180000
Printed all double excitations greater than 0.087178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5609 %
Double Excitation Contribution : 31.4391 %
||T1||/||T2|| : 1.4767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.752560 |
| 2 1 | 1 5 | 21 | | -0.284108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.328584 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.256904 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.203377 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.137132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.165603
Printed all double excitations greater than 0.112141
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= 0.329077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180560 4.913287
2 0.272254 7.408400
3 0.329764 8.973332
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= 0.329764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180550 4.913019
2 0.272242 7.408077
3 0.329744 8.972784
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.967014961006996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5419 %
Double Excitation Contribution : 13.4581 %
||T1||/||T2|| : 2.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.259834 |
| 2 1 | 1 5 | 21 | | 0.877911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097629 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.093721 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105890 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.183898 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111293 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.100510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186056
Printed all double excitations greater than 0.073371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2372 %
Double Excitation Contribution : 18.7628 %
||T1||/||T2|| : 2.0808
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 | 26 | | 0.874851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.169358 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.151031 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.099199 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.247118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.180263
Printed all double excitations greater than 0.086632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9997 %
Double Excitation Contribution : 31.0003 %
||T1||/||T2|| : 1.4919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.755617 |
| 2 1 | 1 5 | 21 | | -0.284080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.329448 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.253060 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.199360 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.135346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.166132
Printed all double excitations greater than 0.111356
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= 0.272242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181102 4.928031
2 0.272928 7.426747
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= 0.272928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181093 4.927786
2 0.272917 7.426460
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.023841332027089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9016 %
Double Excitation Contribution : 13.0984 %
||T1||/||T2|| : 2.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.258737 |
| 2 1 | 1 5 | 21 | | 0.880250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.095459 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091070 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105206 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.182451 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.107831 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.096607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.186442
Printed all double excitations greater than 0.072383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7610 %
Double Excitation Contribution : 18.2390 %
||T1||/||T2|| : 2.1172
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 | 26 | | 0.878057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.165995 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.147056 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.095363 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.244704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.180844
Printed all double excitations greater than 0.085414
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181882 4.949258
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181875 4.949078
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.114883453372627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3854 %
Double Excitation Contribution : 12.6146 %
||T1||/||T2|| : 2.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.257355 |
| 2 1 | 1 5 | 21 | | 0.883362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092411 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.087376 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.104236 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.180404 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.103127 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.091325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.186960
Printed all double excitations greater than 0.071034
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.274166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1160366758 3.1575185671
2 0.2519899668 6.8569958045
3 0.2636166114 7.1733728970
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.180722042276685
@@ 2 2 -124.044768751225945
@@ 2 3 -124.033142106651113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution (+/-): 0.2814 % / 1.3094 %
||T1||/||T2|| : 7.8651
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 | 21 | | 0.954150 |
| 2 1 | 2 5 | 22 | | -0.205215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.026885 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032516 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046365 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033321 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7018 %
Double Excitation Contribution (+/-): 1.4585 % / 6.8397 %
||T1||/||T2|| : 3.3243
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 | 26 | | 0.468953 |
| 2 1 | 1 4 | 16 | | -0.798177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.133191 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.081088 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.093809 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.109848 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.067683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5263 %
Double Excitation Contribution (+/-): 1.1062 % / 5.3675 %
||T1||/||T2|| : 3.8009
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 | 26 | | 0.851078 |
| 2 1 | 1 4 | 16 | | 0.411134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062278 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.078364 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.065564 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.072493 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.052283 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.058504 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.065564 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.096526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050887
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= 0.263617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116063 3.158233
2 0.252196 6.862608
3 0.263754 7.177114
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= 0.263754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116063 3.158235
2 0.252196 6.862608
3 0.263755 7.177126
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.033004195834621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4171 %
Double Excitation Contribution (+/-): 0.2795 % / 1.3035 %
||T1||/||T2|| : 7.8850
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 | 21 | | 0.954152 |
| 2 1 | 2 5 | 22 | | -0.205246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.026743 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032364 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046298 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033252 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8178 %
Double Excitation Contribution (+/-): 1.4273 % / 6.7549 %
||T1||/||T2|| : 3.3499
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 | 26 | | 0.474726 |
| 2 1 | 1 4 | 16 | | -0.795594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132596 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.080479 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.092192 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.108225 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.066669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5538 %
Double Excitation Contribution (+/-): 1.0959 % / 5.3504 %
||T1||/||T2|| : 3.8096
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 | 26 | | 0.848385 |
| 2 1 | 1 4 | 16 | | 0.416875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.063165 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.077795 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.064943 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.071894 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.052714 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.058310 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.065510 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.095964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193446
Printed all double excitations greater than 0.050779
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= 0.252196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116090 3.158970
2 0.252407 6.868352
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= 0.252407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116090 3.158973
2 0.252407 6.868353
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 -124.044351379442261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4252 %
Double Excitation Contribution (+/-): 0.2774 % / 1.2974 %
||T1||/||T2|| : 7.9058
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 | 21 | | 0.954156 |
| 2 1 | 2 5 | 22 | | -0.205272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.026582 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032214 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046233 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033176 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9356 %
Double Excitation Contribution (+/-): 1.3945 % / 6.6698 %
||T1||/||T2|| : 3.3764
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 | 26 | | 0.480669 |
| 2 1 | 1 4 | 16 | | -0.792865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132133 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.079930 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.090491 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.106448 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.065543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.191766
Printed all double excitations greater than 0.056796
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116396 3.167288
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116396 3.167293
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.180362834860148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5123 %
Double Excitation Contribution (+/-): 0.2563 % / 1.2314 %
||T1||/||T2|| : 8.1376
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 | 21 | | 0.954201 |
| 2 1 | 2 5 | 22 | | -0.205582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.024910 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.030639 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.045498 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.032439 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024394
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.352844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803178165 4.9066973835
2 0.2719516653 7.4001812499
3 0.3290772249 8.9546468010
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.116440901598395
@@ 3 2 -124.024807052798153
@@ 3 3 -123.967681493175434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3774 %
Double Excitation Contribution : 13.6226 %
||T1||/||T2|| : 2.5181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.260267 |
| 3 1 | 1 5 | 21 | | 0.876860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.094933 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.098601 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.106209 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102272 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.184529 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.112859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.185879
Printed all double excitations greater than 0.073818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0001 %
Double Excitation Contribution : 18.9999 %
||T1||/||T2|| : 2.0647
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 | 28 | | 0.873400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.248218 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.152834 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.100905 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.170848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.180000
Printed all double excitations greater than 0.087178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5609 %
Double Excitation Contribution : 31.4391 %
||T1||/||T2|| : 1.4767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.752560 |
| 3 1 | 1 5 | 21 | | -0.284108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.328584 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.203377 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.256904 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.137132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.165603
Printed all double excitations greater than 0.112141
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= 0.329077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180560 4.913287
2 0.272254 7.408400
3 0.329764 8.973332
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= 0.329764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180550 4.913019
2 0.272242 7.408077
3 0.329744 8.972784
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.967014961006996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5419 %
Double Excitation Contribution : 13.4581 %
||T1||/||T2|| : 2.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.259834 |
| 3 1 | 1 5 | 21 | | 0.877911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.093721 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097629 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105890 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.100510 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.183898 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.111293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186056
Printed all double excitations greater than 0.073371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2372 %
Double Excitation Contribution : 18.7628 %
||T1||/||T2|| : 2.0808
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 | 28 | | 0.874851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.247118 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.151031 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.099199 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.169358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.180263
Printed all double excitations greater than 0.086632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9997 %
Double Excitation Contribution : 31.0003 %
||T1||/||T2|| : 1.4919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.755617 |
| 3 1 | 1 5 | 21 | | -0.284080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.329448 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.199360 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.253060 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.135346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.166132
Printed all double excitations greater than 0.111356
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= 0.272242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181102 4.928031
2 0.272928 7.426747
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= 0.272928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181093 4.927786
2 0.272917 7.426460
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.023841332027089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9016 %
Double Excitation Contribution : 13.0984 %
||T1||/||T2|| : 2.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.258737 |
| 3 1 | 1 5 | 21 | | 0.880250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091070 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.095459 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105206 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.096607 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.182451 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.107831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.186442
Printed all double excitations greater than 0.072383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7610 %
Double Excitation Contribution : 18.2390 %
||T1||/||T2|| : 2.1172
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 | 28 | | 0.878057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.244704 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.147056 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.095363 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.165995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.180844
Printed all double excitations greater than 0.085414
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181882 4.949258
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181875 4.949078
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.114883453372627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3854 %
Double Excitation Contribution : 12.6146 %
||T1||/||T2|| : 2.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.257355 |
| 3 1 | 1 5 | 21 | | 0.883362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.087376 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092411 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.104236 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.091325 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.180404 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.103127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.186960
Printed all double excitations greater than 0.071034
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.274166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1160366758 3.1575185671
2 0.2519899668 6.8569958045
3 0.2636166114 7.1733728970
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.180722042276685
@@ 3 2 -124.044768751225945
@@ 3 3 -124.033142106651098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution (+/-): 0.2814 % / 1.3094 %
||T1||/||T2|| : 7.8651
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 | 21 | | 0.954150 |
| 3 1 | 2 5 | 22 | | -0.205215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032516 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046365 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033321 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042244 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7018 %
Double Excitation Contribution (+/-): 1.4585 % / 6.8397 %
||T1||/||T2|| : 3.3243
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 | 28 | | 0.468953 |
| 3 1 | 1 4 | 16 | | -0.798177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.133191 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.109848 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.081088 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.093809 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.067683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5263 %
Double Excitation Contribution (+/-): 1.1062 % / 5.3675 %
||T1||/||T2|| : 3.8009
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 | 28 | | 0.851078 |
| 3 1 | 1 4 | 16 | | 0.411134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062278 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.096526 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.072493 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.065564 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.052283 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.078364 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.058504 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.065564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050887
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= 0.263617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116063 3.158233
2 0.252196 6.862608
3 0.263754 7.177114
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= 0.263754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116063 3.158235
2 0.252196 6.862608
3 0.263755 7.177126
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.033004195834621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4171 %
Double Excitation Contribution (+/-): 0.2795 % / 1.3035 %
||T1||/||T2|| : 7.8850
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 | 21 | | 0.954152 |
| 3 1 | 2 5 | 22 | | -0.205246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032364 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046298 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033252 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042039 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.026743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8178 %
Double Excitation Contribution (+/-): 1.4273 % / 6.7549 %
||T1||/||T2|| : 3.3499
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 | 28 | | 0.474726 |
| 3 1 | 1 4 | 16 | | -0.795594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132596 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.108225 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.080479 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.092192 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.066669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5538 %
Double Excitation Contribution (+/-): 1.0959 % / 5.3504 %
||T1||/||T2|| : 3.8096
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 | 28 | | 0.848385 |
| 3 1 | 1 4 | 16 | | 0.416875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.063165 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.095964 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.071894 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.065510 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.052714 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.077795 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.058310 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.064943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193446
Printed all double excitations greater than 0.050779
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= 0.252196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116090 3.158970
2 0.252407 6.868352
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= 0.252407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116090 3.158973
2 0.252407 6.868353
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 -124.044351379442261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4252 %
Double Excitation Contribution (+/-): 0.2774 % / 1.2974 %
||T1||/||T2|| : 7.9058
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 | 21 | | 0.954156 |
| 3 1 | 2 5 | 22 | | -0.205272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032214 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046233 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033176 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.041833 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.026582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9356 %
Double Excitation Contribution (+/-): 1.3945 % / 6.6698 %
||T1||/||T2|| : 3.3764
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 | 28 | | 0.480669 |
| 3 1 | 1 4 | 16 | | -0.792865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132133 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.106448 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.079930 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.090491 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.065543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.191766
Printed all double excitations greater than 0.056796
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116396 3.167288
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116396 3.167293
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.180362834860148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5123 %
Double Excitation Contribution (+/-): 0.2563 % / 1.2314 %
||T1||/||T2|| : 8.1376
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 | 21 | | 0.954201 |
| 3 1 | 2 5 | 22 | | -0.205582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.030639 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.045498 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.032439 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.039357 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.024910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024394
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.423966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811758341 4.9300452313
2 0.1846314777 5.0240780773
3 0.3634021250 9.8886748455
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.115582883954502
@@ 4 2 -124.112127240341437
@@ 4 3 -123.933356593076510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8407 %
Double Excitation Contribution : 24.1593 %
||T1||/||T2|| : 1.7718
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 | 16 | | 0.608426 |
| 3 2 | 1 1 | 11 | | 0.608426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.165543 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.179434 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.162976 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.162976 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.179434 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.165543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.174173
Printed all double excitations greater than 0.098304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4705 %
Double Excitation Contribution : 23.5295 %
||T1||/||T2|| : 1.8028
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 | 16 | | -0.610958 |
| 3 2 | 1 1 | 11 | | 0.610958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.162554 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.179535 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.162554 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.162554 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.179535 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.162554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.174895
Printed all double excitations greater than 0.097015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5749 %
Double Excitation Contribution : 97.4251 %
||T1||/||T2|| : 0.1626
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 | 16 | | 0.038628 |
| 3 2 | 1 1 | 11 | | 0.038628 |
| 4 1 | 1 5 | 9 | | -0.150558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.918369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.032093
Printed all double excitations greater than 0.197408
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= 0.363402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183592 4.995802
2 0.186899 5.085782
3 0.365843 9.955100
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= 0.365843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183503 4.993373
2 0.186816 5.083514
3 0.365749 9.952544
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.931009453196197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9681 %
Double Excitation Contribution : 23.0319 %
||T1||/||T2|| : 1.8281
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 | 16 | | 0.613069 |
| 3 2 | 1 1 | 11 | | 0.613069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.159843 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.175885 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.156898 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156898 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.175885 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.159843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.175463
Printed all double excitations greater than 0.095983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6338 %
Double Excitation Contribution : 22.3662 %
||T1||/||T2|| : 1.8631
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 | 16 | | -0.615727 |
| 3 2 | 1 1 | 11 | | 0.615727 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.156181 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.176148 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.156181 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.156181 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.176148 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.156181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.176220
Printed all double excitations greater than 0.094586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6176 %
Double Excitation Contribution : 97.3824 %
||T1||/||T2|| : 0.1640
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 | 16 | | 0.039319 |
| 3 2 | 1 1 | 11 | | 0.039319 |
| 4 1 | 1 5 | 9 | | -0.151651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.032358
Printed all double excitations greater than 0.197365
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= 0.186816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189220 5.148946
2 0.192181 5.229509
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= 0.192181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189079 5.145098
2 0.192046 5.225831
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= 0.192046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189083 5.145217
2 0.192050 5.225947
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.104708708787300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5809 %
Double Excitation Contribution : 20.4191 %
||T1||/||T2|| : 1.9742
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 | 16 | | 0.623721 |
| 3 2 | 1 1 | 11 | | 0.623721 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.146110 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.166943 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.142333 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.142333 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.166943 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.178416
Printed all double excitations greater than 0.090375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3081 %
Double Excitation Contribution : 19.6919 %
||T1||/||T2|| : 2.0195
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 | 16 | | -0.626573 |
| 3 2 | 1 1 | 11 | | 0.626573 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.140980 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.167560 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.140980 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.140980 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.167560 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.140980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.179230
Printed all double excitations greater than 0.088751
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189157 5.147230
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.107601494063346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6181 %
Double Excitation Contribution : 20.3819 %
||T1||/||T2|| : 1.9764
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 | 16 | | 0.623869 |
| 3 2 | 1 1 | 11 | | 0.623869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.145898 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.166838 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.142109 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.142109 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.166838 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.145898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.178458
Printed all double excitations greater than 0.090293
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.383704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1842613259 5.0140057331
2 0.1847823711 5.0281840958
3 0.3017253111 8.2103633661
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.112497392193376
@@ 4 2 -124.111976346934071
@@ 4 3 -123.995033406957816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9624 %
Double Excitation Contribution (+/-): 2.4886 % / 6.5489 %
||T1||/||T2|| : 3.1725
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 | 16 | | 0.666425 |
| 3 2 | 1 1 | 11 | | 0.666425 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.084991 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.092057 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.097121 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.081445 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.081445 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.092057 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.097121 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.084991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5596 %
Double Excitation Contribution (+/-): 2.5485 % / 6.8919 %
||T1||/||T2|| : 3.0972
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 | 16 | | -0.664964 |
| 3 2 | 1 1 | 11 | | 0.664964 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.087465 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.092811 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.097665 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.082482 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.082482 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.092811 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.097665 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.087465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9204 %
Double Excitation Contribution (+/-): 14.9103 % / 83.1692 %
||T1||/||T2|| : 0.1399
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 | 16 | | -0.096998 |
| 3 2 | 1 1 | 11 | | 0.096998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.238959 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.368392 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.836431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.027716
Printed all double excitations greater than 0.198070
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= 0.301725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186739 5.081438
2 0.187516 5.102567
3 0.305768 8.320381
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= 0.305768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186632 5.078526
2 0.187394 5.099257
3 0.305578 8.315213
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= 0.305578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186631 5.078484
2 0.187393 5.099218
3 0.305587 8.315457
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.991171286921755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5971 %
Double Excitation Contribution (+/-): 2.3428 % / 6.0600 %
||T1||/||T2|| : 3.3016
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 | 16 | | 0.668915 |
| 3 2 | 1 1 | 11 | | 0.668915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.080126 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.089115 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.094434 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.076174 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.076174 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.089115 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.094434 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.080126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191413
Printed all double excitations greater than 0.057975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2010 %
Double Excitation Contribution (+/-): 2.3947 % / 6.4043 %
||T1||/||T2|| : 3.2195
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 | 16 | | -0.667494 |
| 3 2 | 1 1 | 11 | | 0.667494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.083029 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.089762 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.094884 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.077404 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.077404 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.089762 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.094884 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.083029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190998
Printed all double excitations greater than 0.059326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9846 %
Double Excitation Contribution (+/-): 14.6539 % / 83.3614 %
||T1||/||T2|| : 0.1423
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 | 16 | | -0.098645 |
| 3 2 | 1 1 | 11 | | 0.098645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.234138 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.365170 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.838017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.028175
Printed all double excitations greater than 0.198005
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= 0.187393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189613 5.159633
2 0.190695 5.189069
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= 0.190695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189543 5.157736
2 0.190610 5.186766
Converged root to diff. 0.000085 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.106148552699992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3330 %
Double Excitation Contribution (+/-): 2.1690 % / 5.4979 %
||T1||/||T2|| : 3.4703
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 | 16 | | 0.671801 |
| 3 2 | 1 1 | 11 | | 0.671801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074282 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.085496 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.091052 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.069890 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069890 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.085496 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.091052 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192180
Printed all double excitations greater than 0.055379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9498 %
Double Excitation Contribution (+/-): 2.2111 % / 5.8391 %
||T1||/||T2|| : 3.3797
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 | 16 | | -0.670445 |
| 3 2 | 1 1 | 11 | | 0.670445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.077651 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.085994 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.091380 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.071317 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.071317 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.085994 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.091380 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.077651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191781
Printed all double excitations greater than 0.056746
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189573 5.158545
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.107185658702193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3390 %
Double Excitation Contribution (+/-): 2.1676 % / 5.4934 %
||T1||/||T2|| : 3.4718
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 | 16 | | 0.671823 |
| 3 2 | 1 1 | 11 | | 0.671823 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074231 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.085471 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.091024 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.069844 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069844 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.085471 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.091024 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192186
Printed all double excitations greater than 0.055357
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9969905139
Total MP2 energy: -124.2648901469
Total CC2 energy: -124.2811156625
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1697713 | 4.61971 | 37260.500 | 85.51 |
| ^1A1 | 2 | 0.1734014 | 4.71849 | 38057.211 | 89.26 |
| ^1A1 | 3 | 0.3365058 | 9.15679 | 73854.481 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1693969 | 4.60952 | 37178.318 | 95.76 |
| ^3A1 | 2 | 0.1735984 | 4.72385 | 38100.444 | 95.44 |
| ^3A1 | 3 | 0.2197952 | 5.98093 | 48239.461 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1788093 | 4.86565 | 39244.113 | 91.81 |
| ^1B1 | 2 | 0.2811045 | 7.64924 | 61695.301 | 90.33 |
| ^1B1 | 3 | 0.3548604 | 9.65624 | 77882.865 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1052348 | 2.86358 | 23096.369 | 99.11 |
| ^3B1 | 2 | 0.2599312 | 7.07309 | 57048.294 | 97.14 |
| ^3B1 | 3 | 0.2710352 | 7.37524 | 59485.360 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1788093 | 4.86565 | 39244.113 | 91.81 |
| ^1B2 | 2 | 0.2811045 | 7.64924 | 61695.301 | 90.33 |
| ^1B2 | 3 | 0.3548604 | 9.65624 | 77882.865 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1052348 | 2.86358 | 23096.369 | 99.11 |
| ^3B2 | 2 | 0.2599312 | 7.07309 | 57048.294 | 97.14 |
| ^3B2 | 3 | 0.2710352 | 7.37524 | 59485.360 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1734022 | 4.71851 | 38057.386 | 86.10 |
| ^1A2 | 2 | 0.1758995 | 4.78647 | 38605.480 | 87.06 |
| ^1A2 | 3 | 0.5849646 | 15.91770 | 128384.883 | 86.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1735989 | 4.72387 | 38100.562 | 95.44 |
| ^3A2 | 2 | 0.1751232 | 4.76534 | 38435.102 | 95.11 |
| ^3A2 | 3 | 0.5862686 | 15.95318 | 128671.080 | 94.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1113443320
2 ^1A1 -124.1077142496
3 ^1A1 -123.9446098856
1 ^3A1 -124.1117187813
2 ^3A1 -124.1075172640
3 ^3A1 -124.0613205015
1 ^1B1 -124.1023063250
2 ^1B1 -124.0000111839
3 ^1B1 -123.9262552148
1 ^3B1 -124.1758808598
2 ^3B1 -124.0211845085
3 ^3B1 -124.0100804158
1 ^1B2 -124.1023063250
2 ^1B2 -124.0000111839
3 ^1B2 -123.9262552148
1 ^3B2 -124.1758808598
2 ^3B2 -124.0211845085
3 ^3B2 -124.0100804158
1 ^1A2 -124.1077134492
2 ^1A2 -124.1052161533
3 ^1A2 -123.6961510890
1 ^3A2 -124.1075167282
2 ^3A2 -124.1059924527
3 ^3A2 -123.6948470787
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2811156625
Total CCSD energy: -124.2823750085
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2143620 | 5.83309 | 47047.016 | 92.25 |
| ^1A1 | 2 | 0.2311378 | 6.28958 | 50728.890 | 92.10 |
| ^1A1 | 3 | 0.3585694 | 9.75717 | 78696.882 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2024209 | 5.50815 | 44426.254 | 97.33 |
| ^3A1 | 2 | 0.2105490 | 5.72933 | 46210.169 | 97.09 |
| ^3A1 | 3 | 0.2184181 | 5.94346 | 47937.230 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1855881 | 5.05011 | 40731.876 | 92.09 |
| ^1B1 | 2 | 0.2800676 | 7.62103 | 61467.743 | 90.68 |
| ^1B1 | 3 | 0.3528438 | 9.60137 | 77440.271 | 85.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1142173 | 3.10801 | 25067.807 | 99.09 |
| ^3B1 | 2 | 0.2605829 | 7.09082 | 57191.339 | 97.54 |
| ^3B1 | 3 | 0.2741661 | 7.46044 | 60172.511 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1855881 | 5.05011 | 40731.876 | 92.09 |
| ^1B2 | 2 | 0.2800676 | 7.62103 | 61467.743 | 90.68 |
| ^1B2 | 3 | 0.3528438 | 9.60137 | 77440.271 | 85.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1142173 | 3.10801 | 25067.807 | 99.09 |
| ^3B2 | 2 | 0.2605829 | 7.09082 | 57191.339 | 97.54 |
| ^3B2 | 3 | 0.2741661 | 7.46044 | 60172.511 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2143591 | 5.83301 | 47046.382 | 91.34 |
| ^1A2 | 2 | 0.2159164 | 5.87538 | 47388.166 | 92.06 |
| ^1A2 | 3 | 0.4239659 | 11.53670 | 93049.762 | 4.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2105446 | 5.72921 | 46209.202 | 97.09 |
| ^3A2 | 2 | 0.2139010 | 5.82054 | 46945.835 | 96.86 |
| ^3A2 | 3 | 0.3837040 | 10.44112 | 84213.290 | 2.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0680130275
2 ^1A1 -124.0512371772
3 ^1A1 -123.9238056280
1 ^3A1 -124.0799540973
2 ^3A1 -124.0718259829
3 ^3A1 -124.0639569155
1 ^1B1 -124.0967869246
2 ^1B1 -124.0023073626
3 ^1B1 -123.9295311695
1 ^3B1 -124.1681576766
2 ^3B1 -124.0217920898
3 ^3B1 -124.0082088713
1 ^1B2 -124.0967869246
2 ^1B2 -124.0023073626
3 ^1B2 -123.9295311695
1 ^3B2 -124.1681576766
2 ^3B2 -124.0217920898
3 ^3B2 -124.0082088713
1 ^1A2 -124.0680159191
2 ^1A2 -124.0664586348
3 ^1A2 -123.8584090922
1 ^3A2 -124.0718303882
2 ^3A2 -124.0684740441
3 ^3A2 -123.8986710232
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2823750085
Total CC3 energy: -124.2967587181
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1888861 | 5.13985 | 41455.697 | 76.64 |
| ^1A1 | 2 | 0.1891592 | 5.14728 | 41515.640 | 83.16 |
| ^1A1 | 3 | 0.3444485 | 9.37292 | 75597.708 | 84.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1853752 | 5.04431 | 40685.143 | 92.70 |
| ^3A1 | 2 | 0.1895887 | 5.15897 | 41609.909 | 92.34 |
| ^3A1 | 3 | 0.2186790 | 5.95056 | 47994.492 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1818753 | 4.94908 | 39917.006 | 87.39 |
| ^1B1 | 2 | 0.2729174 | 7.42646 | 59898.442 | 81.76 |
| ^1B1 | 3 | 0.3297438 | 8.97278 | 72370.389 | 69.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1163959 | 3.16729 | 25545.943 | 98.51 |
| ^3B1 | 2 | 0.2524073 | 6.86835 | 55397.007 | 91.94 |
| ^3B1 | 3 | 0.2637545 | 7.17713 | 57887.426 | 93.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1818753 | 4.94908 | 39917.006 | 87.39 |
| ^1B2 | 2 | 0.2729174 | 7.42646 | 59898.442 | 81.76 |
| ^1B2 | 3 | 0.3297438 | 8.97278 | 72370.389 | 69.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1163959 | 3.16729 | 25545.943 | 98.51 |
| ^3B2 | 2 | 0.2524073 | 6.86835 | 55397.007 | 91.94 |
| ^3B2 | 3 | 0.2637545 | 7.17713 | 57887.426 | 93.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1891572 | 5.14723 | 41515.212 | 79.62 |
| ^1A2 | 2 | 0.1920500 | 5.22595 | 42150.105 | 80.31 |
| ^1A2 | 3 | 0.3657493 | 9.95254 | 80272.684 | 2.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1895731 | 5.15855 | 41606.477 | 92.34 |
| ^3A2 | 2 | 0.1906102 | 5.18677 | 41834.095 | 91.95 |
| ^3A2 | 3 | 0.3055874 | 8.31546 | 67068.688 | 1.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1078726641
2 ^1A1 -124.1075995427
3 ^1A1 -123.9523102122
1 ^3A1 -124.1113835667
2 ^3A1 -124.1071700214
3 ^3A1 -124.0780797182
1 ^1B1 -124.1148834534
2 ^1B1 -124.0238413320
3 ^1B1 -123.9670149610
1 ^3B1 -124.1803628349
2 ^3B1 -124.0443513794
3 ^3B1 -124.0330041958
1 ^1B2 -124.1148834534
2 ^1B2 -124.0238413320
3 ^1B2 -123.9670149610
1 ^3B2 -124.1803628349
2 ^3B2 -124.0443513794
3 ^3B2 -124.0330041958
1 ^1A2 -124.1076014941
2 ^1A2 -124.1047087088
3 ^1A2 -123.9310094532
1 ^3A2 -124.1071856587
2 ^3A2 -124.1061485527
3 ^3A2 -123.9911712869
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1869.914 255.173
Date and time (Linux) : Wed Oct 9 15:39:11 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 minutes 10 seconds
Total wall time used in DALTON: 4 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 15:39:11 2019
Host name : nazare087.cluster
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