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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 15:32:13 2019
Host name : nazare064.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 2.200
*******************************************************************
*********** 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 0.80714165 Isotope 1
5 : 0.00000000 0.00000000 -1.39285835 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 -1.3928583483
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.446954 0.000000 1.000000 0.000000
IC 9.446954 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53496.50 MHz ( 1.784451 cm-1)
@ Nuclear repulsion energy : 20.454545454545 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 0.29998312 0.76248100 2.54336284
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: 0.09 seconds
Total wall time used in HERMIT: 0.10 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
-26.385446 -7.710694 -1.752730 -0.796291 -0.383444
-0.156495
Huckel EWMO eigenvalues for symmetry : 2
-0.779080 -0.260820
Huckel EWMO eigenvalues for symmetry : 3
-0.779080 -0.260820
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:32:13 2019
Host name : nazare064.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 -123.899414375 1.75D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.998919
@ MULPOP B 0.21; F -0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.081965625 3.94D-01 -1.83D-01 5 1 1 0
Virial theorem: -V/T = 1.995679
@ MULPOP B -0.00; F 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.094133934 1.05D-01 -1.22D-02 5 1 1 0
Virial theorem: -V/T = 1.998536
@ MULPOP B -0.04; F 0.04;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.095157357 4.86D-02 -1.02D-03 5 1 1 0
Virial theorem: -V/T = 1.997206
@ MULPOP B -0.03; F 0.03;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.095276353 9.32D-03 -1.19D-04 5 1 1 0
Virial theorem: -V/T = 1.997795
@ MULPOP B -0.04; F 0.04;
-----------------------------------------------------------------------------
@ 6 -124.095284712 1.59D-03 -8.36D-06 5 1 1 0
Virial theorem: -V/T = 1.997711
@ MULPOP B -0.04; F 0.04;
-----------------------------------------------------------------------------
@ 7 -124.095284877 1.41D-04 -1.65D-07 5 1 1 0
Virial theorem: -V/T = 1.997723
@ MULPOP B -0.04; F 0.04;
-----------------------------------------------------------------------------
@ 8 -124.095284880 2.67D-05 -3.27D-09 5 1 1 0
Virial theorem: -V/T = 1.997722
@ MULPOP B -0.04; F 0.04;
-----------------------------------------------------------------------------
@ 9 -124.095284880 2.77D-06 -1.01D-10 5 1 1 0
Virial theorem: -V/T = 1.997723
@ MULPOP B -0.04; F 0.04;
-----------------------------------------------------------------------------
@ 10 -124.095284880 4.10D-07 -1.28D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.095284880154 4.10D-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 -26.40556058 -7.69715048 -1.76010788 -0.89827589 -0.39001484
0.24367350 0.45805198 0.79253511 0.88359968 1.24605453
1.69286791 1.76567213 2.31653875 3.89266075 4.63238204
8.01969389
2 B1 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255
4.12264846
3 B2 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255
4.12264846
4 A2 0.88359968 3.89266075
E(LUMO) : 0.12254631 au (symmetry 2)
- E(HOMO) : -0.39001484 au (symmetry 1)
------------------------------------------
gap : 0.51256115 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.095284880154
@ Nuclear repulsion: 20.454545454545
@ Electronic energy: -144.549830334699
@ Final gradient norm: 0.000000409796
Date and time (Linux) : Wed Oct 9 15:32:13 2019
Host name : nazare064.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 0.0003 1.0026 -0.0220 -0.0020 -0.0218 -0.0976 0.5379
2 B :s 0.0009 0.0151 0.2606 -0.4941 0.6887 -0.2711 2.3690
3 B :s -0.0002 -0.0049 -0.1277 0.2661 0.2328 1.0467 -3.2735
4 B :pz 0.0005 0.0134 0.2466 -0.4002 -0.5599 0.1473 -0.7748
5 B :pz 0.0001 -0.0066 -0.1191 0.2269 0.1320 1.1226 0.8227
6 B :dxx 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872
7 B :dyy 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872
8 B :dzz 0.0000 0.0013 0.0318 -0.0447 -0.0351 0.0055 0.1785
9 F :s 1.0007 0.0003 0.0009 -0.0049 -0.0044 0.0342 -0.0147
10 F :s 0.0046 0.0049 0.9430 0.2420 -0.1170 -0.1913 -0.0130
11 F :s -0.0025 -0.0124 -0.1451 0.2324 0.0227 -0.8044 0.1327
12 F :pz -0.0013 -0.0039 -0.1503 0.8962 0.1860 0.0268 0.1081
13 F :pz 0.0013 0.0063 0.0697 -0.1268 -0.0316 0.0516 -0.0711
14 F :dxx -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061
15 F :dyy -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061
16 F :dzz -0.0006 0.0009 0.0132 -0.0191 -0.0050 0.0091 -0.0067
Orbital 8 9 10 11 12 13 14
1 B :s 0.1109 -0.0000 -0.8368 -0.1839 -0.1086 -0.6755 -0.0000
2 B :s 0.6395 -0.0000 -3.8673 0.8092 0.6263 -1.7996 -0.0000
3 B :s -1.0347 0.0000 2.0944 1.0637 0.6313 1.1018 0.0000
4 B :pz 0.7939 -0.0000 -2.0800 -1.4184 0.5398 -1.9833 -0.0000
5 B :pz -0.9859 0.0000 1.1951 0.6427 0.0881 0.4184 0.0000
6 B :dxx 0.2902 0.4984 0.3356 -0.4816 -0.4992 -0.1542 0.0622
7 B :dyy 0.2902 -0.4984 0.3356 -0.4816 -0.4992 -0.1542 -0.0622
8 B :dzz -0.4440 0.0000 -0.1927 -1.2006 0.2238 -0.6129 0.0000
9 F :s -0.0529 -0.0000 0.0502 0.1856 0.0519 -0.7239 -0.0000
10 F :s -0.2976 -0.0000 0.5387 0.8761 0.1396 -2.7780 -0.0000
11 F :s 0.8883 0.0000 0.8032 0.2561 -1.0813 5.5742 -0.0000
12 F :pz 0.5655 0.0000 0.2499 -0.3262 1.2812 0.0058 0.0000
13 F :pz -0.3478 -0.0000 -1.7242 -0.3342 -1.3618 -1.2953 -0.0000
14 F :dxx -0.0172 0.0144 0.0358 0.0371 0.0121 -0.0907 -0.5021
15 F :dyy -0.0172 -0.0144 0.0358 0.0371 0.0121 -0.0907 0.5021
16 F :dzz 0.0010 0.0000 -0.0283 0.0605 0.0222 -0.2483 0.0000
Orbital 15
1 B :s -0.7087
2 B :s -2.8115
3 B :s 1.5079
4 B :pz -1.9413
5 B :pz 0.8932
6 B :dxx 0.1390
7 B :dyy 0.1390
8 B :dzz -0.2441
9 F :s -0.3230
10 F :s -1.2291
11 F :s 2.7619
12 F :pz 0.0127
13 F :pz -1.1536
14 F :dxx -0.3156
15 F :dyy -0.3156
16 F :dzz 0.6190
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084
2 B :px 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529
3 B :dxz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932
4 F :px -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169
5 F :px 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421
6 F :dxz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084
2 B :py 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529
3 B :dyz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932
4 F :py -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169
5 F :py 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421
6 F :dyz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9969 -0.1244
2 F :dxy -0.0287 1.0042
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:32:13 2019
Host name : nazare064.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 : -124.3514055607108304
Iter. 1: Coupled cluster CC2 energy : -124.3511276069443596
Iter. 2: Coupled cluster CC2 energy : -124.3543993549870521
Iter. 3: Coupled cluster CC2 energy : -124.3554278346795883
Iter. 4: Coupled cluster CC2 energy : -124.3554144321813624
Iter. 5: Coupled cluster CC2 energy : -124.3554092145213446
Iter. 6: Coupled cluster CC2 energy : -124.3554106446527783
Iter. 7: Coupled cluster CC2 energy : -124.3554107730605125
Iter. 8: Coupled cluster CC2 energy : -124.3554106659201040
Iter. 9: Coupled cluster CC2 energy : -124.3554106624917637
CC2 energy converged to within 0.10D-07 is -124.355410662492
Final 2-norm of the CC vector function: 5.05626318D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0952848802
Total MP2 energy: -124.3514055607
Total CC2 energy: -124.3554106625
+--------------------------------------------+
! 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. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905067435 10.6262290351
2 0.5026328059 13.6773343970
3 0.5599006284 15.2356711195
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.964903918948963
@@ 1 2 -123.852777856622197
@@ 1 3 -123.795510034065757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6070 %
Double Excitation Contribution : 2.3930 %
||T1||/||T2|| : 6.3866
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 | | 0.978102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.041757 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.094300 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.034386 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.031299 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.034388 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.031299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7283 %
Double Excitation Contribution : 4.2717 %
||T1||/||T2|| : 4.7339
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 | | -0.672648 |
| 3 3 | 1 1 | 61 | | 0.672653 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.076426 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.042784 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.076426 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.042784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3399 %
Double Excitation Contribution : 5.6601 %
||T1||/||T2|| : 4.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | -0.400255 |
| 2 2 | 1 1 | 56 | | 0.602892 |
| 3 3 | 1 1 | 61 | | 0.602885 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073741 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.122215 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.194258
Printed all double excitations greater than 0.047582
--------------------------
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. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3477545526 9.4628827417
2 0.4679326889 12.7330961813
3 0.4862862573 13.2325221834
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.007656109888075
@@ 1 2 -123.887477973618218
@@ 1 3 -123.869124405192139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5126 %
Double Excitation Contribution (+/-): 0.1236 % / 0.3637 %
||T1||/||T2|| : 14.2892
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 | | 0.979539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031311 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.018863 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.014134 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.014270 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.014134 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.014270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6483 %
Double Excitation Contribution (+/-): 0.6766 % / 0.6751 %
||T1||/||T2|| : 8.5430
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 | | 0.664093 |
| 3 3 | 1 1 | 61 | | 0.664137 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.053640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4762 %
Double Excitation Contribution (+/-): 0.4004 % / 1.1233 %
||T1||/||T2|| : 8.0391
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 | | -0.678571 |
| 3 3 | 1 1 | 61 | | 0.678580 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.062491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584984712 7.0341012177
2 0.5333122458 14.5121644252
3 0.6055097862 16.4767594340
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.096912191286592
@@ 2 2 -123.822098416661802
@@ 2 3 -123.749900876336554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6091 %
Double Excitation Contribution : 2.3909 %
||T1||/||T2|| : 6.3894
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 | | 0.967884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051512 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.045814 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055114 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045258 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046286 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2982 %
Double Excitation Contribution : 2.7018 %
||T1||/||T2|| : 6.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.963600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.129376 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034416 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5211 %
Double Excitation Contribution : 5.4789 %
||T1||/||T2|| : 4.1535
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 | | 0.934193 |
| 2 1 | 2 4 | 17 | | -0.198285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.067051 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103079 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046814
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1416315627 3.8539908691
2 0.5060668583 13.7707797175
3 0.5803287773 15.7915493272
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.213779099785640
@@ 2 2 -123.849343804178645
@@ 2 3 -123.775081885193799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7366 %
Double Excitation Contribution (+/-): 0.0550 % / 0.2083 %
||T1||/||T2|| : 19.4601
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 | | 0.955724 |
| 2 1 | 2 5 | 22 | | -0.283612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7053 %
Double Excitation Contribution (+/-): 0.0552 % / 0.2394 %
||T1||/||T2|| : 18.3948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.277815 |
| 2 1 | 2 5 | 22 | | 0.956227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012762 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011367 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014691 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.019976 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012626 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1693 %
Double Excitation Contribution (+/-): 0.5870 % / 1.2438 %
||T1||/||T2|| : 7.3228
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 | | 0.951384 |
| 2 1 | 2 4 | 17 | | -0.254301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.029856 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043256 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040239 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584984712 7.0341012177
2 0.5333122458 14.5121644252
3 0.6055097862 16.4767594340
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.096912191286606
@@ 3 2 -123.822098416661817
@@ 3 3 -123.749900876336568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6091 %
Double Excitation Contribution : 2.3909 %
||T1||/||T2|| : 6.3894
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 | | 0.967884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051512 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.045814 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055114 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045258 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046286 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2982 %
Double Excitation Contribution : 2.7018 %
||T1||/||T2|| : 6.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.963600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.129376 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034416 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5211 %
Double Excitation Contribution : 5.4789 %
||T1||/||T2|| : 4.1535
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 | | 0.934193 |
| 3 1 | 2 4 | 17 | | -0.198285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.067051 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091050 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046814
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1416315627 3.8539908691
2 0.5060668583 13.7707797175
3 0.5803287773 15.7915493272
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.213779099785654
@@ 3 2 -123.849343804178645
@@ 3 3 -123.775081885193799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7366 %
Double Excitation Contribution (+/-): 0.0550 % / 0.2083 %
||T1||/||T2|| : 19.4601
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 | | 0.955724 |
| 3 1 | 2 5 | 22 | | -0.283612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7053 %
Double Excitation Contribution (+/-): 0.0552 % / 0.2394 %
||T1||/||T2|| : 18.3948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.277815 |
| 3 1 | 2 5 | 22 | | 0.956227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012762 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011367 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014691 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.019976 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012626 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1693 %
Double Excitation Contribution (+/-): 0.5870 % / 1.2438 %
||T1||/||T2|| : 7.3228
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 | | 0.951384 |
| 3 1 | 2 4 | 17 | | -0.254301 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.029856 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045456 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043256 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
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 0.5016514603 13.6506306264
2 0.5026327003 13.6773315241
3 0.8433860201 22.9497010303
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.853759202164767
@@ 4 2 -123.852777962201444
@@ 4 3 -123.512024642388866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0843 %
Double Excitation Contribution : 4.9157 %
||T1||/||T2|| : 4.3981
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 | | 0.669648 |
| 3 2 | 1 1 | 11 | | -0.669647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069283 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.069283 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.069283 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.069283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4578 %
Double Excitation Contribution : 5.5422 %
||T1||/||T2|| : 4.1284
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 | | 0.668172 |
| 3 2 | 1 1 | 11 | | 0.668172 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.079449 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072386 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.072386 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.079449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194379
Printed all double excitations greater than 0.047084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6267 %
Double Excitation Contribution : 6.3733 %
||T1||/||T2|| : 3.8328
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 | | 0.664956 |
| 3 2 | 2 1 | 12 | | 0.665032 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.079476 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.073459 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.073450 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.079465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.193522
Printed all double excitations greater than 0.050491
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
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 0.4862856952 13.2325068880
2 0.4999768824 13.6050630432
3 0.8422055786 22.9175795825
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.869124967288386
@@ 4 2 -123.855433780088333
@@ 4 3 -123.513205083911927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4762 %
Double Excitation Contribution (+/-): 0.4005 % / 1.1233 %
||T1||/||T2|| : 8.0391
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 | | 0.678575 |
| 3 2 | 1 1 | 11 | | 0.678575 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033031 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.029460 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.029460 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.033031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2518 %
Double Excitation Contribution (+/-): 0.4253 % / 1.3230 %
||T1||/||T2|| : 7.4967
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 | | 0.680755 |
| 3 2 | 1 1 | 11 | | -0.680755 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.038765 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.031559 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031559 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9087 %
Double Excitation Contribution (+/-): 0.5592 % / 1.5320 %
||T1||/||T2|| : 6.8424
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 | | 0.673355 |
| 3 2 | 2 1 | 12 | | 0.673355 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.030277 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.039321 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.036270 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.030277 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.036270 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.039321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028922
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 : -124.3554106624917637
Iter. 1: Coupled cluster CCSD energy : -124.3579920640364946
Iter. 2: Coupled cluster CCSD energy : -124.3657903284824187
Iter. 3: Coupled cluster CCSD energy : -124.3663012246607309
Iter. 4: Coupled cluster CCSD energy : -124.3661361712833724
Iter. 5: Coupled cluster CCSD energy : -124.3661359567743290
Iter. 6: Coupled cluster CCSD energy : -124.3661123729813198
Iter. 7: Coupled cluster CCSD energy : -124.3661106865160662
Iter. 8: Coupled cluster CCSD energy : -124.3661104674784497
Iter. 9: Coupled cluster CCSD energy : -124.3661104921159932
Iter. 10: Coupled cluster CCSD energy : -124.3661104157176993
Iter. 11: Coupled cluster CCSD energy : -124.3661104201385967
CCSD energy converged to within 0.10D-07 is -124.366110420139
Final 2-norm of the CC vector function: 3.59244945D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3554106625
Total CCSD energy: -124.3661104201
+--------------------------------------------+
! 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 0.3927508354 10.6872938800
2 0.4657812142 12.6745515771
3 0.5259835116 14.3127394228
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.973359584768772
@@ 1 2 -123.900329205950257
@@ 1 3 -123.840126908518101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3560 %
Double Excitation Contribution : 4.6440 %
||T1||/||T2|| : 4.5314
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 | | 0.968157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055766 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130924 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059243 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.046250 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.044926 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.046250 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.044926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2176 %
Double Excitation Contribution : 56.7824 %
||T1||/||T2|| : 0.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.200475 |
| 2 2 | 1 1 | 56 | | -0.428963 |
| 3 3 | 1 1 | 61 | | 0.428963 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.436953 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.274936 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.436952 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.274935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.131480
Printed all double excitations greater than 0.150708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6288 %
Double Excitation Contribution : 26.3712 %
||T1||/||T2|| : 1.6709
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 | | -0.579851 |
| 3 3 | 1 1 | 61 | | 0.579899 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.280962 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.172920 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.280896 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.172874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.171614
Printed all double excitations greater than 0.102706
--------------------------
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 0.3533184318 9.6142835954
2 0.4685479695 12.7498388190
3 0.4885599843 13.2943934412
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.012791988366786
@@ 1 2 -123.897562450632648
@@ 1 3 -123.877550435883421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0907 %
Double Excitation Contribution (+/-): 0.1512 % / 0.7581 %
||T1||/||T2|| : 10.4390
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 | | 0.978601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044518 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.031496 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021502 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.021143 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021502 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.021143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4204 %
Double Excitation Contribution (+/-): 0.6281 % / 0.9516 %
||T1||/||T2|| : 7.8934
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 | | 0.664156 |
| 3 3 | 1 1 | 61 | | 0.664155 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.043572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2947 %
Double Excitation Contribution (+/-): 0.3941 % / 1.3113 %
||T1||/||T2|| : 7.5921
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 | | -0.675651 |
| 3 3 | 1 1 | 61 | | 0.675653 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.054231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026118
*******************************************************************************
--------------------------
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 0.2584988929 7.0341126922
2 0.5227775309 14.2255002489
3 0.6136762475 16.6989801506
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.107611527251251
@@ 2 2 -123.843332889265980
@@ 2 3 -123.752434172663484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2799 %
Double Excitation Contribution : 4.7201 %
||T1||/||T2|| : 4.4929
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 | | 0.955675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088557 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.060053 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.092573 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061998 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061473 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.061998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3945 %
Double Excitation Contribution : 10.6055 %
||T1||/||T2|| : 2.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.925036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279048 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189097
Printed all double excitations greater than 0.065132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4447 %
Double Excitation Contribution : 8.5553 %
||T1||/||T2|| : 3.2693
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 | | 0.910769 |
| 2 1 | 2 4 | 17 | | -0.209453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.058948 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.080763 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.067370 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.095782 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
*******************************************************************************
--------------------------
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 0.1489287835 4.0525583468
2 0.5107839182 13.8991374469
3 0.5882276073 16.0064874261
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.217181636674681
@@ 2 2 -123.855326501922050
@@ 2 3 -123.777882812802858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5325 %
Double Excitation Contribution (+/-): 0.0583 % / 0.4092 %
||T1||/||T2|| : 14.5910
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 | | 0.954801 |
| 2 1 | 2 5 | 22 | | -0.283371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019841 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027640 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019076 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.013875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2005 %
Double Excitation Contribution (+/-): 0.0817 % / 0.7178 %
||T1||/||T2|| : 11.1391
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 | | 0.274988 |
| 2 1 | 2 5 | 22 | | 0.955539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022009 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019503 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034705 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033372 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026394 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032862 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9947 %
Double Excitation Contribution (+/-): 0.4914 % / 1.5139 %
||T1||/||T2|| : 6.9906
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 | | 0.946940 |
| 2 1 | 2 4 | 17 | | -0.267926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.034921 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.028941 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035932 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031196 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.030751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028322
*******************************************************************************
--------------------------
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 0.2584988929 7.0341126922
2 0.5227775309 14.2255002489
3 0.6136762475 16.6989801506
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.107611527251251
@@ 3 2 -123.843332889265980
@@ 3 3 -123.752434172663484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2799 %
Double Excitation Contribution : 4.7201 %
||T1||/||T2|| : 4.4929
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 | | 0.955675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088557 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.060053 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.092573 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.061998 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061473 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.061998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3945 %
Double Excitation Contribution : 10.6055 %
||T1||/||T2|| : 2.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.925036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279048 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189097
Printed all double excitations greater than 0.065132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4447 %
Double Excitation Contribution : 8.5553 %
||T1||/||T2|| : 3.2693
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 | | 0.910769 |
| 3 1 | 2 4 | 17 | | -0.209453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.058948 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.067370 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.080763 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.095782 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.111730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
*******************************************************************************
--------------------------
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 0.1489287835 4.0525583468
2 0.5107839182 13.8991374469
3 0.5882276073 16.0064874261
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.217181636674681
@@ 3 2 -123.855326501922050
@@ 3 3 -123.777882812802858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5325 %
Double Excitation Contribution (+/-): 0.0583 % / 0.4092 %
||T1||/||T2|| : 14.5910
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 | | 0.954801 |
| 3 1 | 2 5 | 22 | | -0.283371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019841 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027640 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019076 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.013875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2005 %
Double Excitation Contribution (+/-): 0.0817 % / 0.7178 %
||T1||/||T2|| : 11.1391
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 | | 0.274988 |
| 3 1 | 2 5 | 22 | | 0.955539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022009 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019503 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034705 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033372 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026394 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019435 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9947 %
Double Excitation Contribution (+/-): 0.4914 % / 1.5139 %
||T1||/||T2|| : 6.9906
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 | | 0.946940 |
| 3 1 | 2 4 | 17 | | -0.267926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035932 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.034921 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031196 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.030751 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.028941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028322
*******************************************************************************
--------------------------
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 0.4657813066 12.6745540908
2 0.5050505175 13.7431236761
3 0.5259831222 14.3127288266
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.900329113572397
@@ 4 2 -123.861059902677795
@@ 4 3 -123.840127297921057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1636 %
Double Excitation Contribution : 68.8364 %
||T1||/||T2|| : 0.6728
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 | | 0.364262 |
| 3 2 | 1 1 | 11 | | 0.364262 |
| 4 1 | 1 5 | 9 | | 0.170236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.742101 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.233469 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.233469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.111649
Printed all double excitations greater than 0.165935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4061 %
Double Excitation Contribution : 5.5939 %
||T1||/||T2|| : 4.1081
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 | | 0.664983 |
| 3 2 | 1 1 | 11 | | -0.664983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062641 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062641 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062641 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1488 %
Double Excitation Contribution : 36.8512 %
||T1||/||T2|| : 1.3091
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 | | 0.537023 |
| 3 2 | 1 1 | 11 | | 0.537023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.520343 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160122 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.160122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.158932
Printed all double excitations greater than 0.121410
*******************************************************************************
--------------------------
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 0.4512720108 12.2797360699
2 0.4885613718 13.2944311990
3 0.5182604114 14.1025831746
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.914838409308331
@@ 4 2 -123.877549048308708
@@ 4 3 -123.847850008769583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6689 %
Double Excitation Contribution (+/-): 0.6964 % / 49.6348 %
||T1||/||T2|| : 0.9934
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 | | 0.482600 |
| 3 2 | 1 1 | 11 | | -0.482600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.630210 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.203524 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.203524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.140952
Printed all double excitations greater than 0.141889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2946 %
Double Excitation Contribution (+/-): 0.3942 % / 1.3112 %
||T1||/||T2|| : 7.5920
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 | | 0.675656 |
| 3 2 | 1 1 | 11 | | 0.675656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030159 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1011 %
Double Excitation Contribution (+/-): 0.3998 % / 8.4992 %
||T1||/||T2|| : 3.1996
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 | | 0.652951 |
| 3 2 | 1 1 | 11 | | -0.652951 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.239304 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.076171 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.076171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.190894
Printed all double excitations greater than 0.059662
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 : -124.3661104201385967
Iter. 1: Coupled cluster CC3 energy : -124.3723953410162721
Iter. 2: Coupled cluster CC3 energy : -124.3721043315712080
Iter. 3: Coupled cluster CC3 energy : -124.3724977964923966
Iter. 4: Coupled cluster CC3 energy : -124.3725587525014049
Iter. 5: Coupled cluster CC3 energy : -124.3725581814845782
Iter. 6: Coupled cluster CC3 energy : -124.3725577482236844
Iter. 7: Coupled cluster CC3 energy : -124.3725578966971881
Iter. 8: Coupled cluster CC3 energy : -124.3725578745617071
Iter. 9: Coupled cluster CC3 energy : -124.3725578836631627
CC3 energy converged to within 0.10D-07 is -124.372557883663
Final 2-norm of the CC vector function: 4.01787542D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3661104201
Total CC3 energy: -124.3725578837
+--------------------------------------------+
! 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= 0.525984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3861944267 10.5088849235
2 0.4429827087 12.0541726851
3 0.4991635726 13.5829317588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.986363457006249
@@ 1 2 -123.929575174953243
@@ 1 3 -123.873394311022025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4726 %
Double Excitation Contribution : 5.5274 %
||T1||/||T2|| : 4.1342
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 | | 0.964578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060885 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134293 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059477 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056622 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052827 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056622 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052827 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.047038 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.047038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194394
Printed all double excitations greater than 0.047021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3643 %
Double Excitation Contribution : 74.6357 %
||T1||/||T2|| : 0.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.212847 |
| 2 2 | 1 1 | 56 | | -0.312270 |
| 3 3 | 1 1 | 61 | | 0.312270 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.509684 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310381 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.509683 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.100726
Printed all double excitations greater than 0.172784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0315 %
Double Excitation Contribution : 81.9685 %
||T1||/||T2|| : 0.4690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | -0.252052 |
| 1 1 | 3 5 | 47 | | -0.115997 |
| 2 2 | 1 1 | 56 | | 0.213850 |
| 3 3 | 1 1 | 61 | | 0.213851 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.526901 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.332956 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.526901 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.332956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.084927
Printed all double excitations greater than 0.181073
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= 0.499164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386303 10.511830
2 0.443240 12.061177
3 0.499409 13.589609
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= 0.499409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386302 10.511807
2 0.443238 12.061128
3 0.499407 13.589564
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.873150565864620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4801 %
Double Excitation Contribution : 5.5199 %
||T1||/||T2|| : 4.1372
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 | | 0.964612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060836 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134253 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059485 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056544 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052772 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056544 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.4587 %
Double Excitation Contribution : 74.5413 %
||T1||/||T2|| : 0.5844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.212885 |
| 2 2 | 1 1 | 56 | | -0.312966 |
| 3 3 | 1 1 | 61 | | 0.312966 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.509295 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310302 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.509295 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.100913
Printed all double excitations greater than 0.172675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1662 %
Double Excitation Contribution : 81.8338 %
||T1||/||T2|| : 0.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | -0.252871 |
| 1 1 | 3 5 | 47 | | -0.115971 |
| 2 2 | 1 1 | 56 | | 0.214880 |
| 3 3 | 1 1 | 61 | | 0.214880 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.526329 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.332920 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.526329 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.332920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.085244
Printed all double excitations greater than 0.180924
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= 0.443238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386525 10.517867
2 0.443758 12.075277
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= 0.443758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386523 10.517821
2 0.443755 12.075177
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.928803291127551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4996 %
Double Excitation Contribution : 5.5004 %
||T1||/||T2|| : 4.1449
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 | | 0.964694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060744 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134215 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059492 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056242 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052572 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056242 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6601 %
Double Excitation Contribution : 74.3399 %
||T1||/||T2|| : 0.5875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.212945 |
| 2 2 | 1 1 | 56 | | -0.314455 |
| 3 3 | 1 1 | 61 | | 0.314455 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.508475 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310103 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.508475 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.101312
Printed all double excitations greater than 0.172441
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386737 10.523648
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386736 10.523630
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.985821596881593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5173 %
Double Excitation Contribution : 5.4827 %
||T1||/||T2|| : 4.1520
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 | | 0.964771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060656 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134163 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059510 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055997 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052407 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055997 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046830
--------------------------
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= 0.488560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3470481037 9.4436592882
2 0.4705492795 12.8042972336
3 0.4894531353 13.3186973180
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.025509779998117
@@ 1 2 -123.902008604186491
@@ 1 3 -123.883104748342419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8992 %
Double Excitation Contribution (+/-): 0.1911 % / 0.9097 %
||T1||/||T2|| : 9.4786
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 | | 0.978385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045430 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026460 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026460 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022689 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8341 %
Double Excitation Contribution (+/-): 0.9700 % / 1.1959 %
||T1||/||T2|| : 6.7209
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 | | 0.659163 |
| 3 3 | 1 1 | 61 | | 0.659163 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030980 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030980 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6130 %
Double Excitation Contribution (+/-): 0.5232 % / 1.8638 %
||T1||/||T2|| : 6.3948
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 | | -0.672315 |
| 3 3 | 1 1 | 61 | | 0.672315 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030900
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= 0.489453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347046 9.443589
2 0.470552 12.804377
3 0.489456 13.318776
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.883101871501253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8992 %
Double Excitation Contribution (+/-): 0.1911 % / 0.9097 %
||T1||/||T2|| : 9.4786
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 | | 0.978386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045430 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026460 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026460 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022689 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8341 %
Double Excitation Contribution (+/-): 0.9700 % / 1.1959 %
||T1||/||T2|| : 6.7209
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 | | 0.659163 |
| 3 3 | 1 1 | 61 | | 0.659163 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030980 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030980 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6130 %
Double Excitation Contribution (+/-): 0.5232 % / 1.8638 %
||T1||/||T2|| : 6.3948
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 | | -0.672315 |
| 3 3 | 1 1 | 61 | | 0.672315 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030900
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= 0.470552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347099 9.445058
2 0.470553 12.804389
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.902005234244768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8992 %
Double Excitation Contribution (+/-): 0.1911 % / 0.9097 %
||T1||/||T2|| : 9.4787
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 | | 0.978384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045431 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026458 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026458 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022688 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8381 %
Double Excitation Contribution (+/-): 0.9673 % / 1.1945 %
||T1||/||T2|| : 6.7273
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 | | 0.659183 |
| 3 3 | 1 1 | 61 | | 0.659183 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030957 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030957 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029407
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347558 9.457536
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347557 9.457505
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.025000972271314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9095 %
Double Excitation Contribution (+/-): 0.1887 % / 0.9017 %
||T1||/||T2|| : 9.5239
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 | | 0.978396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045397 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032042 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026175 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024569 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026175 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024569 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022494 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020885
*******************************************************************************
--------------------------
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= 0.613676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2553520991 6.9484840778
2 0.5200299441 14.1507346104
3 0.6066301518 16.5072461353
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.117205784550137
@@ 2 2 -123.852527939531583
@@ 2 3 -123.765927731813775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7319 %
Double Excitation Contribution : 5.2681 %
||T1||/||T2|| : 4.2405
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 | | 0.954368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095979 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062912 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095382 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062085 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052493 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9198 %
Double Excitation Contribution : 12.0802 %
||T1||/||T2|| : 2.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.917961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293375 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187531
Printed all double excitations greater than 0.069513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4701 %
Double Excitation Contribution : 17.5299 %
||T1||/||T2|| : 2.1690
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 | | 0.863006 |
| 2 1 | 2 4 | 17 | | -0.207381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.104721 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092863 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125784 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.213531 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.110855 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.120165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.181626
Printed all double excitations greater than 0.083737
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= 0.606630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255370 6.948966
2 0.520042 14.151061
3 0.606662 16.508107
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.765896097097709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7323 %
Double Excitation Contribution : 5.2677 %
||T1||/||T2|| : 4.2407
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 | | 0.954365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095975 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062907 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095381 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062087 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061025 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052481 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9202 %
Double Excitation Contribution : 12.0798 %
||T1||/||T2|| : 2.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.917963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293378 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187532
Printed all double excitations greater than 0.069512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4915 %
Double Excitation Contribution : 17.5085 %
||T1||/||T2|| : 2.1706
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 | | 0.863126 |
| 2 1 | 2 4 | 17 | | -0.207385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.104601 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092733 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125737 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.213380 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.110748 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.120097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.181650
Printed all double excitations greater than 0.083686
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= 0.520042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255595 6.955102
2 0.520197 14.155291
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= 0.520197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255595 6.955092
2 0.520197 14.155285
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.852360725754153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7517 %
Double Excitation Contribution : 5.2483 %
||T1||/||T2|| : 4.2490
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 | | 0.954417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095746 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062840 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095330 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062079 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052083 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194681
Printed all double excitations greater than 0.045818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9726 %
Double Excitation Contribution : 12.0274 %
||T1||/||T2|| : 2.7045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.918195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.292965 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.187587
Printed all double excitations greater than 0.069361
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256189 6.971267
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256188 6.971237
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.116369637316765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
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 | | 0.954546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095124 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062678 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095197 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062065 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060998 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.051096 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
*******************************************************************************
--------------------------
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= 0.588228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479079922 4.0247812030
2 0.5078866994 13.8203001136
3 0.5837168993 15.8837448179
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.224649891481292
@@ 2 2 -123.864671184222232
@@ 2 3 -123.788840984319876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4531 %
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
||T1||/||T2|| : 13.4845
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 | | 0.956097 |
| 2 1 | 2 5 | 22 | | -0.277993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017537 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
||T1||/||T2|| : 9.9435
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 | | 0.266473 |
| 2 1 | 2 5 | 22 | | 0.957449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026906 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040755 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.025142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0168 %
Double Excitation Contribution (+/-): 1.6332 % / 5.3500 %
||T1||/||T2|| : 3.6497
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 | | 0.921887 |
| 2 1 | 2 4 | 17 | | -0.264935 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.089566 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.102674 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.137201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052851
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= 0.583717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147914 4.024937
2 0.507893 13.820468
3 0.583737 15.884297
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.788820680859402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4531 %
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
||T1||/||T2|| : 13.4846
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 | | 0.956095 |
| 2 1 | 2 5 | 22 | | -0.278003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017537 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
||T1||/||T2|| : 9.9436
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 | | 0.266489 |
| 2 1 | 2 5 | 22 | | 0.957443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026905 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040755 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.025141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0211 %
Double Excitation Contribution (+/-): 1.6319 % / 5.3469 %
||T1||/||T2|| : 3.6509
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 | | 0.921911 |
| 2 1 | 2 4 | 17 | | -0.264938 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.089535 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.102643 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.137169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192895
Printed all double excitations greater than 0.052835
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= 0.507893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148033 4.028177
2 0.508055 13.824874
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= 0.508055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148033 4.028171
2 0.508055 13.824868
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 -123.864503301467025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4548 %
Double Excitation Contribution (+/-): 0.0696 % / 0.4757 %
||T1||/||T2|| : 13.5059
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 | | 0.956049 |
| 2 1 | 2 5 | 22 | | -0.278178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022259 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028601 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020020 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017444 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0060 %
Double Excitation Contribution (+/-): 0.1103 % / 0.8837 %
||T1||/||T2|| : 9.9803
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 | | 0.266879 |
| 2 1 | 2 5 | 22 | | 0.957365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037420 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033458 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026904 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040497 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019940
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148518 4.041387
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148518 4.041375
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 -124.224040064331518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4639 %
Double Excitation Contribution (+/-): 0.0682 % / 0.4679 %
||T1||/||T2|| : 13.6204
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 | | 0.955878 |
| 2 1 | 2 5 | 22 | | -0.278871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022066 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028522 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019962 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016962 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014644
*******************************************************************************
--------------------------
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= 0.613676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2553520991 6.9484840778
2 0.5200299441 14.1507346104
3 0.6066301518 16.5072461353
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.117205784550123
@@ 3 2 -123.852527939531583
@@ 3 3 -123.765927731813761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7319 %
Double Excitation Contribution : 5.2681 %
||T1||/||T2|| : 4.2405
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 | | 0.954368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095979 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062912 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095382 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062085 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052493 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9198 %
Double Excitation Contribution : 12.0802 %
||T1||/||T2|| : 2.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.917961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293375 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187531
Printed all double excitations greater than 0.069513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4701 %
Double Excitation Contribution : 17.5299 %
||T1||/||T2|| : 2.1690
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 | | 0.863006 |
| 3 1 | 2 4 | 17 | | -0.207381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092863 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.104721 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125784 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.110855 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.213531 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.120165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.181626
Printed all double excitations greater than 0.083737
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= 0.606630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255370 6.948966
2 0.520042 14.151061
3 0.606662 16.508107
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.765896097097709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7323 %
Double Excitation Contribution : 5.2677 %
||T1||/||T2|| : 4.2407
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 | | 0.954365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095975 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062907 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095381 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062087 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061025 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052481 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9202 %
Double Excitation Contribution : 12.0798 %
||T1||/||T2|| : 2.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.917963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293378 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187532
Printed all double excitations greater than 0.069512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4915 %
Double Excitation Contribution : 17.5085 %
||T1||/||T2|| : 2.1706
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 | | 0.863126 |
| 3 1 | 2 4 | 17 | | -0.207385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092733 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.104601 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125737 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.110748 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.213380 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.120097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.181650
Printed all double excitations greater than 0.083686
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= 0.520042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255595 6.955102
2 0.520197 14.155291
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= 0.520197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255595 6.955092
2 0.520197 14.155285
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.852360725754153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7517 %
Double Excitation Contribution : 5.2483 %
||T1||/||T2|| : 4.2490
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 | | 0.954417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095746 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062840 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095330 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062079 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052083 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194681
Printed all double excitations greater than 0.045818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9726 %
Double Excitation Contribution : 12.0274 %
||T1||/||T2|| : 2.7045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.918195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.292965 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.187587
Printed all double excitations greater than 0.069361
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256189 6.971267
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256188 6.971237
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.116369637316765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
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 | | 0.954546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095124 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062678 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095197 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062065 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060998 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.051096 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
*******************************************************************************
--------------------------
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= 0.588228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479079922 4.0247812030
2 0.5078866994 13.8203001136
3 0.5837168993 15.8837448179
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.224649891481292
@@ 3 2 -123.864671184222232
@@ 3 3 -123.788840984319876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4531 %
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
||T1||/||T2|| : 13.4845
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 | | 0.956097 |
| 3 1 | 2 5 | 22 | | -0.277993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017537 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
||T1||/||T2|| : 9.9435
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 | | 0.266473 |
| 3 1 | 2 5 | 22 | | 0.957449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026906 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.025142 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0168 %
Double Excitation Contribution (+/-): 1.6332 % / 5.3500 %
||T1||/||T2|| : 3.6497
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 | | 0.921887 |
| 3 1 | 2 4 | 17 | | -0.264935 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.102674 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.089566 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.137201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052851
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= 0.583717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147914 4.024937
2 0.507893 13.820468
3 0.583737 15.884297
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.788820680859402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4531 %
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
||T1||/||T2|| : 13.4846
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 | | 0.956095 |
| 3 1 | 2 5 | 22 | | -0.278003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017537 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
||T1||/||T2|| : 9.9436
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 | | 0.266489 |
| 3 1 | 2 5 | 22 | | 0.957443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026905 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.025141 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0211 %
Double Excitation Contribution (+/-): 1.6319 % / 5.3469 %
||T1||/||T2|| : 3.6509
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 | | 0.921911 |
| 3 1 | 2 4 | 17 | | -0.264938 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.102643 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.089535 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.137169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192895
Printed all double excitations greater than 0.052835
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= 0.507893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148033 4.028177
2 0.508055 13.824874
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= 0.508055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148033 4.028171
2 0.508055 13.824868
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 -123.864503301467025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4548 %
Double Excitation Contribution (+/-): 0.0696 % / 0.4757 %
||T1||/||T2|| : 13.5059
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 | | 0.956049 |
| 3 1 | 2 5 | 22 | | -0.278178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022259 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028601 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020020 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017444 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0060 %
Double Excitation Contribution (+/-): 0.1103 % / 0.8837 %
||T1||/||T2|| : 9.9803
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 | | 0.266879 |
| 3 1 | 2 5 | 22 | | 0.957365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037420 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033458 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026904 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024937 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019940
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148518 4.041387
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148518 4.041375
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 -124.224040064331518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4639 %
Double Excitation Contribution (+/-): 0.0682 % / 0.4679 %
||T1||/||T2|| : 13.6204
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 | | 0.955878 |
| 3 1 | 2 5 | 22 | | -0.278871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022066 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028522 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019962 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016962 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014644
*******************************************************************************
--------------------------
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= 0.525983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4429843915 12.0542184771
2 0.5044118865 13.7257456446
3 0.5176473325 14.0859004490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.929573492127503
@@ 4 2 -123.868145997126433
@@ 4 3 -123.854910551196539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6427 %
Double Excitation Contribution : 83.3573 %
||T1||/||T2|| : 0.4468
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 | | 0.252948 |
| 3 2 | 1 1 | 11 | | 0.252948 |
| 4 1 | 1 5 | 9 | | 0.172410 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825704 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251411 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.081591
Printed all double excitations greater than 0.182600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0982 %
Double Excitation Contribution : 7.9018 %
||T1||/||T2|| : 3.4140
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 | | 0.655689 |
| 3 2 | 1 1 | 11 | | -0.655689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.082053 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058309 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.082053 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.082053 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058309 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.082053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.191936
Printed all double excitations greater than 0.056220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2812 %
Double Excitation Contribution : 22.7188 %
||T1||/||T2|| : 1.8444
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 | | 0.598528 |
| 3 2 | 1 1 | 11 | | 0.598528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.357559 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.105135 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.105135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.175819
Printed all double excitations greater than 0.095329
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= 0.517647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443065 12.056410
2 0.504425 13.726107
3 0.517669 14.086490
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.854888898397832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6642 %
Double Excitation Contribution : 83.3358 %
||T1||/||T2|| : 0.4472
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 | | 0.253143 |
| 3 2 | 1 1 | 11 | | 0.253143 |
| 4 1 | 1 5 | 9 | | 0.172424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825576 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251405 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.081644
Printed all double excitations greater than 0.182577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1063 %
Double Excitation Contribution : 7.8937 %
||T1||/||T2|| : 3.4159
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 | | 0.655718 |
| 3 2 | 1 1 | 11 | | -0.655718 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.081981 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058284 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.081981 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.081981 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058284 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.081981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.191944
Printed all double excitations greater than 0.056192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2643 %
Double Excitation Contribution : 22.7357 %
||T1||/||T2|| : 1.8435
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 | | 0.598460 |
| 3 2 | 1 1 | 11 | | 0.598460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.357851 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.105242 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.105242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.175800
Printed all double excitations greater than 0.095364
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= 0.504425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443193 12.059891
2 0.504438 13.726456
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.868119885964646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6868 %
Double Excitation Contribution : 83.3132 %
||T1||/||T2|| : 0.4475
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 | | 0.253327 |
| 3 2 | 1 1 | 11 | | 0.253327 |
| 4 1 | 1 5 | 9 | | 0.172507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825432 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251451 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.081699
Printed all double excitations greater than 0.182552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1213 %
Double Excitation Contribution : 7.8787 %
||T1||/||T2|| : 3.4194
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 | | 0.655774 |
| 3 2 | 1 1 | 11 | | -0.655774 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.081848 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058199 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.081848 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.081848 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058199 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.081848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.191960
Printed all double excitations greater than 0.056138
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443759 12.075305
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443754 12.075168
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.928803615918682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8620 %
Double Excitation Contribution : 83.1380 %
||T1||/||T2|| : 0.4504
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 | | 0.254908 |
| 3 2 | 1 1 | 11 | | 0.254908 |
| 4 1 | 1 5 | 9 | | 0.172623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.824429 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251392 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.082127
Printed all double excitations greater than 0.182360
*******************************************************************************
--------------------------
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= 0.518260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4237106083 11.5297521561
2 0.4894324774 13.3181351873
3 0.5119404911 13.9306093964
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.948847275370142
@@ 4 2 -123.883125406265066
@@ 4 3 -123.860617392548590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6262 %
Double Excitation Contribution (+/-): 1.1911 % / 71.1827 %
||T1||/||T2|| : 0.6178
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 | | 0.359857 |
| 3 2 | 1 1 | 11 | | -0.359857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758692 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239082 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.105121
Printed all double excitations greater than 0.170146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6032 %
Double Excitation Contribution (+/-): 0.5248 % / 1.8720 %
||T1||/||T2|| : 6.3814
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 | | 0.672271 |
| 3 2 | 1 1 | 11 | | 0.672271 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040087 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033458 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033458 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5477 %
Double Excitation Contribution (+/-): 0.5470 % / 4.9054 %
||T1||/||T2|| : 4.1642
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 | | 0.664140 |
| 3 2 | 1 1 | 11 | | -0.664140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046701
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= 0.511940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423777 11.531556
2 0.489412 13.317574
3 0.511928 13.930275
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.860629669772109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6674 %
Double Excitation Contribution (+/-): 1.1908 % / 71.1418 %
||T1||/||T2|| : 0.6185
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 | | 0.360125 |
| 3 2 | 1 1 | 11 | | -0.360125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758469 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239012 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.105200
Printed all double excitations greater than 0.170097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6032 %
Double Excitation Contribution (+/-): 0.5248 % / 1.8720 %
||T1||/||T2|| : 6.3814
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 | | 0.672271 |
| 3 2 | 1 1 | 11 | | 0.672271 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040087 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033458 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033458 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5418 %
Double Excitation Contribution (+/-): 0.5470 % / 4.9112 %
||T1||/||T2|| : 4.1618
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 | | 0.664119 |
| 3 2 | 1 1 | 11 | | -0.664119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046726
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= 0.489412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424015 11.538040
2 0.489447 13.318523
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.883111149755280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7409 %
Double Excitation Contribution (+/-): 1.1847 % / 71.0744 %
||T1||/||T2|| : 0.6196
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 | | 0.360601 |
| 3 2 | 1 1 | 11 | | -0.360601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758090 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239010 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.105339
Printed all double excitations greater than 0.170011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6121 %
Double Excitation Contribution (+/-): 0.5233 % / 1.8645 %
||T1||/||T2|| : 6.3936
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 | | 0.672308 |
| 3 2 | 1 1 | 11 | | 0.672308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.039944 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033321 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033321 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.039944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197598
Printed all double excitations greater than 0.030906
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424700 11.556688
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424696 11.556555
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.947862287465682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0635 %
Double Excitation Contribution (+/-): 1.1719 % / 70.7646 %
||T1||/||T2|| : 0.6246
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 | | 0.362684 |
| 3 2 | 1 1 | 11 | | -0.362684 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.756379 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.238681 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.238681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.105950
Printed all double excitations greater than 0.169631
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0952848802
Total MP2 energy: -124.3514055607
Total CC2 energy: -124.3554106625
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3905067 | 10.62623 | 85706.323 | 97.61 |
| ^1A1 | 2 | 0.5026328 | 13.67733 | 110315.149 | 95.73 |
| ^1A1 | 3 | 0.5599006 | 15.23567 | 122883.983 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3477546 | 9.46288 | 76323.302 | 99.51 |
| ^3A1 | 2 | 0.4679327 | 12.73310 | 102699.353 | 98.65 |
| ^3A1 | 3 | 0.4862863 | 13.23252 | 106727.496 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2584985 | 7.03410 | 56733.856 | 97.61 |
| ^1B1 | 2 | 0.5333122 | 14.51216 | 117048.507 | 97.30 |
| ^1B1 | 3 | 0.6055098 | 16.47676 | 132894.036 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1416316 | 3.85399 | 31084.535 | 99.74 |
| ^3B1 | 2 | 0.5060669 | 13.77078 | 111068.836 | 99.71 |
| ^3B1 | 3 | 0.5803288 | 15.79155 | 127367.443 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2584985 | 7.03410 | 56733.856 | 97.61 |
| ^1B2 | 2 | 0.5333122 | 14.51216 | 117048.507 | 97.30 |
| ^1B2 | 3 | 0.6055098 | 16.47676 | 132894.036 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1416316 | 3.85399 | 31084.535 | 99.74 |
| ^3B2 | 2 | 0.5060669 | 13.77078 | 111068.836 | 99.71 |
| ^3B2 | 3 | 0.5803288 | 15.79155 | 127367.443 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5016515 | 13.65063 | 110099.768 | 95.08 |
| ^1A2 | 2 | 0.5026327 | 13.67733 | 110315.126 | 94.46 |
| ^1A2 | 3 | 0.8433860 | 22.94970 | 185101.834 | 93.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4862857 | 13.23251 | 106727.373 | 98.48 |
| ^3A2 | 2 | 0.4999769 | 13.60506 | 109732.241 | 98.25 |
| ^3A2 | 3 | 0.8422056 | 22.91758 | 184842.757 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9649039189
2 ^1A1 -123.8527778566
3 ^1A1 -123.7955100341
1 ^3A1 -124.0076561099
2 ^3A1 -123.8874779736
3 ^3A1 -123.8691244052
1 ^1B1 -124.0969121913
2 ^1B1 -123.8220984167
3 ^1B1 -123.7499008763
1 ^3B1 -124.2137790998
2 ^3B1 -123.8493438042
3 ^3B1 -123.7750818852
1 ^1B2 -124.0969121913
2 ^1B2 -123.8220984167
3 ^1B2 -123.7499008763
1 ^3B2 -124.2137790998
2 ^3B2 -123.8493438042
3 ^3B2 -123.7750818852
1 ^1A2 -123.8537592022
2 ^1A2 -123.8527779622
3 ^1A2 -123.5120246424
1 ^3A2 -123.8691249673
2 ^3A2 -123.8554337801
3 ^3A2 -123.5132050839
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3554106625
Total CCSD energy: -124.3661104201
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3927508 | 10.68729 | 86198.844 | 95.36 |
| ^1A1 | 2 | 0.4657812 | 12.67455 | 102227.159 | 43.22 |
| ^1A1 | 3 | 0.5259835 | 14.31274 | 115440.036 | 73.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3533184 | 9.61428 | 77544.432 | 99.09 |
| ^3A1 | 2 | 0.4685480 | 12.74984 | 102834.392 | 98.42 |
| ^3A1 | 3 | 0.4885600 | 13.29439 | 107226.521 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2584989 | 7.03411 | 56733.949 | 95.28 |
| ^1B1 | 2 | 0.5227775 | 14.22550 | 114736.405 | 89.39 |
| ^1B1 | 3 | 0.6136762 | 16.69898 | 134686.367 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1489288 | 4.05256 | 32686.090 | 99.53 |
| ^3B1 | 2 | 0.5107839 | 13.89914 | 112104.111 | 99.20 |
| ^3B1 | 3 | 0.5882276 | 16.00649 | 129101.036 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2584989 | 7.03411 | 56733.949 | 95.28 |
| ^1B2 | 2 | 0.5227775 | 14.22550 | 114736.405 | 89.39 |
| ^1B2 | 3 | 0.6136762 | 16.69898 | 134686.367 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1489288 | 4.05256 | 32686.090 | 99.53 |
| ^3B2 | 2 | 0.5107839 | 13.89914 | 112104.111 | 99.20 |
| ^3B2 | 3 | 0.5882276 | 16.00649 | 129101.036 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4657813 | 12.67455 | 102227.180 | 31.16 |
| ^1A2 | 2 | 0.5050505 | 13.74312 | 110845.775 | 94.41 |
| ^1A2 | 3 | 0.5259831 | 14.31273 | 115439.951 | 63.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4512720 | 12.27974 | 99042.757 | 49.67 |
| ^3A2 | 2 | 0.4885614 | 13.29443 | 107226.826 | 98.29 |
| ^3A2 | 3 | 0.5182604 | 14.10258 | 113745.012 | 91.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9733595848
2 ^1A1 -123.9003292060
3 ^1A1 -123.8401269085
1 ^3A1 -124.0127919884
2 ^3A1 -123.8975624506
3 ^3A1 -123.8775504359
1 ^1B1 -124.1076115273
2 ^1B1 -123.8433328893
3 ^1B1 -123.7524341727
1 ^3B1 -124.2171816367
2 ^3B1 -123.8553265019
3 ^3B1 -123.7778828128
1 ^1B2 -124.1076115273
2 ^1B2 -123.8433328893
3 ^1B2 -123.7524341727
1 ^3B2 -124.2171816367
2 ^3B2 -123.8553265019
3 ^3B2 -123.7778828128
1 ^1A2 -123.9003291136
2 ^1A2 -123.8610599027
3 ^1A2 -123.8401272979
1 ^3A2 -123.9148384093
2 ^3A2 -123.8775490483
3 ^3A2 -123.8478500088
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3661104201
Total CC3 energy: -124.3725578837
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3867363 | 10.52363 | 84878.803 | 94.52 |
| ^1A1 | 2 | 0.4437546 | 12.07518 | 97392.875 | 25.66 |
| ^1A1 | 3 | 0.4994073 | 13.58956 | 109607.236 | 18.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3475569 | 9.45750 | 76279.924 | 98.91 |
| ^3A1 | 2 | 0.4705526 | 12.80439 | 103274.368 | 97.84 |
| ^3A1 | 3 | 0.4894560 | 13.31878 | 107423.177 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2561882 | 6.97124 | 56226.820 | 94.80 |
| ^1B1 | 2 | 0.5201972 | 14.15528 | 114170.078 | 87.97 |
| ^1B1 | 3 | 0.6066618 | 16.50811 | 133146.871 | 82.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1485178 | 4.04138 | 32595.893 | 99.46 |
| ^3B1 | 2 | 0.5080546 | 13.82487 | 111505.091 | 99.01 |
| ^3B1 | 3 | 0.5837372 | 15.88430 | 128115.506 | 93.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2561882 | 6.97124 | 56226.820 | 94.80 |
| ^1B2 | 2 | 0.5201972 | 14.15528 | 114170.078 | 87.97 |
| ^1B2 | 3 | 0.6066618 | 16.50811 | 133146.871 | 82.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1485178 | 4.04138 | 32595.893 | 99.46 |
| ^3B2 | 2 | 0.5080546 | 13.82487 | 111505.091 | 99.01 |
| ^3B2 | 3 | 0.5837372 | 15.88430 | 128115.506 | 93.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4437543 | 12.07517 | 97392.803 | 16.86 |
| ^1A2 | 2 | 0.5044380 | 13.72646 | 110711.343 | 92.12 |
| ^1A2 | 3 | 0.5176690 | 14.08649 | 113615.209 | 77.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4246956 | 11.55656 | 93209.909 | 28.06 |
| ^3A2 | 2 | 0.4894467 | 13.31852 | 107421.141 | 97.61 |
| ^3A2 | 3 | 0.5119282 | 13.93028 | 112355.255 | 94.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9858215969
2 ^1A1 -123.9288032911
3 ^1A1 -123.8731505659
1 ^3A1 -124.0250009723
2 ^3A1 -123.9020052342
3 ^3A1 -123.8831018715
1 ^1B1 -124.1163696373
2 ^1B1 -123.8523607258
3 ^1B1 -123.7658960971
1 ^3B1 -124.2240400643
2 ^3B1 -123.8645033015
3 ^3B1 -123.7888206809
1 ^1B2 -124.1163696373
2 ^1B2 -123.8523607258
3 ^1B2 -123.7658960971
1 ^3B2 -124.2240400643
2 ^3B2 -123.8645033015
3 ^3B2 -123.7888206809
1 ^1A2 -123.9288036159
2 ^1A2 -123.8681198860
3 ^1A2 -123.8548888984
1 ^3A2 -123.9478622875
2 ^3A2 -123.8831111498
3 ^3A2 -123.8606296698
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1367.487 180.448
Date and time (Linux) : Wed Oct 9 15:35:13 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 48 seconds
Total wall time used in DALTON: 3 minutes 1 second
Date and time (Linux) : Wed Oct 9 15:35:13 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink