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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 15:37:57 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
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
.FREEZE
2 0
*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: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.385446 -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 15:37:57 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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
-Implicit frozen core calculation
-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 : 0.032 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 15:37:57 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 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 15:37:57 2019
Host name : nazare065.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4056
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6972
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.3449401727089452
Iter. 1: Coupled cluster CC2 energy : -124.3446666256488271
Iter. 2: Coupled cluster CC2 energy : -124.3479128277335661
Iter. 3: Coupled cluster CC2 energy : -124.3489338193857918
Iter. 4: Coupled cluster CC2 energy : -124.3489217127406903
Iter. 5: Coupled cluster CC2 energy : -124.3489165827162850
Iter. 6: Coupled cluster CC2 energy : -124.3489178752223268
Iter. 7: Coupled cluster CC2 energy : -124.3489179972234382
Iter. 8: Coupled cluster CC2 energy : -124.3489178948639591
Iter. 9: Coupled cluster CC2 energy : -124.3489178913023494
CC2 energy converged to within 0.10D-07 is -124.348917891302
Final 2-norm of the CC vector function: 4.88748657D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0952848802
Total MP2 energy: -124.3449401727
Total CC2 energy: -124.3489178913
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905703325 10.6279593784
2 0.5028060047 13.6820473774
3 0.5600659423 15.2401695395
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.958347558812477
@@ 1 2 -123.846111886586257
@@ 1 3 -123.788851948978191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6099 %
Double Excitation Contribution : 2.3901 %
||T1||/||T2|| : 6.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.041750 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.094327 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.034367 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.031285 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.034368 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.031285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7316 %
Double Excitation Contribution : 4.2684 %
||T1||/||T2|| : 4.7358
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 | 34 | | -0.672709 |
| 3 3 | 1 1 | 39 | | 0.672713 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.076426 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.042751 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.076427 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.042751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3461 %
Double Excitation Contribution : 5.6539 %
||T1||/||T2|| : 4.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | -0.401083 |
| 2 2 | 1 1 | 34 | | 0.602715 |
| 3 3 | 1 1 | 39 | | 0.602705 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.073714 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.122170 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194264
Printed all double excitations greater than 0.047556
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3477410484 9.4625152732
2 0.4680944011 12.7374965958
3 0.4864456983 13.2368607938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.001176842917062
@@ 1 2 -123.880823490166620
@@ 1 3 -123.862472193000343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5138 %
Double Excitation Contribution (+/-): 0.1233 % / 0.3629 %
||T1||/||T2|| : 14.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.979522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031310 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.018863 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.014122 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.014262 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.014123 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.014262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6511 %
Double Excitation Contribution (+/-): 0.6751 % / 0.6739 %
||T1||/||T2|| : 8.5517
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 | 34 | | 0.663631 |
| 3 3 | 1 1 | 39 | | 0.663769 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.053596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4777 %
Double Excitation Contribution (+/-): 0.3998 % / 1.1225 %
||T1||/||T2|| : 8.0429
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 | 34 | | -0.678498 |
| 3 3 | 1 1 | 39 | | 0.678734 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.062494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024677
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588827680 7.0445584648
2 0.5336757394 14.5220555887
3 0.6060887225 16.4925130941
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.090035123324398
@@ 2 2 -123.815242151888938
@@ 2 3 -123.742829168772531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6104 %
Double Excitation Contribution : 2.3896 %
||T1||/||T2|| : 6.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.968054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051549 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.045954 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055120 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045254 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046306 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2980 %
Double Excitation Contribution : 2.7020 %
||T1||/||T2|| : 6.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.963466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.129362 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.034438 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.039481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5251 %
Double Excitation Contribution : 5.4749 %
||T1||/||T2|| : 4.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.933886 |
| 2 1 | 2 2 | 7 | | -0.197323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.067032 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091037 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.103056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046797
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1417309830 3.8566962326
2 0.5061991949 13.7743807782
3 0.5807494264 15.8029957710
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.207186908311854
@@ 2 2 -123.842718696437828
@@ 2 3 -123.768168464918844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7380 %
Double Excitation Contribution (+/-): 0.0545 % / 0.2075 %
||T1||/||T2|| : 19.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.955808 |
| 2 1 | 2 3 | 12 | | -0.283315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7067 %
Double Excitation Contribution (+/-): 0.0546 % / 0.2387 %
||T1||/||T2|| : 18.4377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.277518 |
| 2 1 | 2 3 | 12 | | 0.956324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012757 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011366 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017676 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014693 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.019978 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.012627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.010831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1710 %
Double Excitation Contribution (+/-): 0.5862 % / 1.2429 %
||T1||/||T2|| : 7.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.951458 |
| 2 1 | 2 2 | 7 | | -0.254034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.029859 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.040243 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045461 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.043260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588827680 7.0445584648
2 0.5336757394 14.5220555887
3 0.6060887225 16.4925130941
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.090035123324398
@@ 3 2 -123.815242151888953
@@ 3 3 -123.742829168772531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6104 %
Double Excitation Contribution : 2.3896 %
||T1||/||T2|| : 6.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.968054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051549 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.045954 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055120 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045254 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046306 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2980 %
Double Excitation Contribution : 2.7020 %
||T1||/||T2|| : 6.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.963466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.129362 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.034438 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.039481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5251 %
Double Excitation Contribution : 5.4749 %
||T1||/||T2|| : 4.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.933886 |
| 3 1 | 2 2 | 7 | | -0.197323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.067032 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.103056 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046797
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1417309830 3.8566962326
2 0.5061991949 13.7743807782
3 0.5807494264 15.8029957710
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.207186908311854
@@ 3 2 -123.842718696437842
@@ 3 3 -123.768168464918844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7380 %
Double Excitation Contribution (+/-): 0.0545 % / 0.2075 %
||T1||/||T2|| : 19.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.955808 |
| 3 1 | 2 3 | 12 | | -0.283315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7067 %
Double Excitation Contribution (+/-): 0.0546 % / 0.2387 %
||T1||/||T2|| : 18.4377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.277518 |
| 3 1 | 2 3 | 12 | | 0.956324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012757 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011366 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017676 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014693 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.019978 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.012627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.010831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1710 %
Double Excitation Contribution (+/-): 0.5862 % / 1.2429 %
||T1||/||T2|| : 7.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.951458 |
| 3 1 | 2 2 | 7 | | -0.254034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.029859 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043260 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.045461 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.040243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027048
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5018058781 13.6548325482
2 0.5028067165 13.6820667471
3 0.8435900431 22.9552527792
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.847112013186830
@@ 4 2 -123.846111174761674
@@ 4 3 -123.505327848176790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0877 %
Double Excitation Contribution : 4.9123 %
||T1||/||T2|| : 4.3997
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 | 12 | | 0.669704 |
| 3 2 | 1 1 | 7 | | -0.669700 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.069281 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.069281 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.069282 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.069282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.195026
Printed all double excitations greater than 0.044327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4611 %
Double Excitation Contribution : 5.5389 %
||T1||/||T2|| : 4.1297
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 | 12 | | 0.668231 |
| 3 2 | 1 1 | 7 | | 0.668234 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.079451 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072387 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.072387 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.079451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.194382
Printed all double excitations greater than 0.047070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6286 %
Double Excitation Contribution : 6.3714 %
||T1||/||T2|| : 3.8334
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 | 13 | | 0.665070 |
| 3 2 | 2 1 | 8 | | 0.665064 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.073460 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.079476 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.073460 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.079477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.4864435337 13.2368018932
2 0.5001722854 13.6103802294
3 0.8423959555 22.9227600014
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.862474357555953
@@ 4 2 -123.848745605895829
@@ 4 3 -123.506521935823741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4776 %
Double Excitation Contribution (+/-): 0.3999 % / 1.1225 %
||T1||/||T2|| : 8.0427
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 | 12 | | 0.678620 |
| 3 2 | 1 1 | 7 | | 0.678620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.033029 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029458 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.029458 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.033029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2531 %
Double Excitation Contribution (+/-): 0.4247 % / 1.3222 %
||T1||/||T2|| : 7.4996
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 | 12 | | 0.680814 |
| 3 2 | 1 1 | 7 | | -0.680814 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.038766 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.031559 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031559 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9105 %
Double Excitation Contribution (+/-): 0.5584 % / 1.5311 %
||T1||/||T2|| : 6.8452
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 | 13 | | 0.673326 |
| 3 2 | 2 1 | 8 | | 0.673326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.036265 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.030270 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.039317 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.030270 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.036265 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.039317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028911
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3489178913023494
Iter. 1: Coupled cluster CCSD energy : -124.3518967868010634
Iter. 2: Coupled cluster CCSD energy : -124.3597483543635889
Iter. 3: Coupled cluster CCSD energy : -124.3602524635815598
Iter. 4: Coupled cluster CCSD energy : -124.3600942425008924
Iter. 5: Coupled cluster CCSD energy : -124.3600931631843736
Iter. 6: Coupled cluster CCSD energy : -124.3600696212092771
Iter. 7: Coupled cluster CCSD energy : -124.3600679478267352
Iter. 8: Coupled cluster CCSD energy : -124.3600677339103981
Iter. 9: Coupled cluster CCSD energy : -124.3600677567202979
Iter. 10: Coupled cluster CCSD energy : -124.3600676822047433
Iter. 11: Coupled cluster CCSD energy : -124.3600676871566577
CCSD energy converged to within 0.10D-07 is -124.360067687157
Final 2-norm of the CC vector function: 3.51148528D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3489178913
Total CCSD energy: -124.3600676872
+--------------------------------------------+
! 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: 1937
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 0.3928050514 10.6887691728
2 0.4653849221 12.6637679220
3 0.5259284796 14.3112419243
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.967262635773125
@@ 1 2 -123.894682765010671
@@ 1 3 -123.834139207594717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3292 %
Double Excitation Contribution : 4.6708 %
||T1||/||T2|| : 4.5177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.968000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056024 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.131380 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059626 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.046359 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.044969 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.046360 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.044969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7887 %
Double Excitation Contribution : 57.2113 %
||T1||/||T2|| : 0.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.201233 |
| 2 2 | 1 1 | 34 | | -0.426463 |
| 3 3 | 1 1 | 39 | | 0.426463 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.438781 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.276012 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.438782 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.276013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.130826
Printed all double excitations greater than 0.151276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8985 %
Double Excitation Contribution : 26.1015 %
||T1||/||T2|| : 1.6826
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 | 34 | | -0.581063 |
| 3 3 | 1 1 | 39 | | 0.581126 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.279146 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.171656 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.279062 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.171597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.171928
Printed all double excitations greater than 0.102179
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3533615314 9.6154563972
2 0.4686462126 12.7525121499
3 0.4886481327 13.2967920816
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.006706155710219
@@ 1 2 -123.891421474546775
@@ 1 3 -123.871419554486650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0868 %
Double Excitation Contribution (+/-): 0.1509 % / 0.7623 %
||T1||/||T2|| : 10.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044727 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.031674 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021559 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.021166 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021559 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.021166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4149 %
Double Excitation Contribution (+/-): 0.6299 % / 0.9552 %
||T1||/||T2|| : 7.8794
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 | 34 | | 0.663971 |
| 3 3 | 1 1 | 39 | | 0.663963 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.043611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2893 %
Double Excitation Contribution (+/-): 0.3957 % / 1.3150 %
||T1||/||T2|| : 7.5799
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 | 34 | | -0.675663 |
| 3 3 | 1 1 | 39 | | 0.675680 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.054281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026159
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2588670331 7.0441302962
2 0.5230589779 14.2331588110
3 0.6140345643 16.7087304486
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.101200654086796
@@ 2 2 -123.837008709298274
@@ 2 3 -123.746033122812293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2511 %
Double Excitation Contribution : 4.7489 %
||T1||/||T2|| : 4.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.955704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089021 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060566 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093020 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062041 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061504 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3154 %
Double Excitation Contribution : 10.6846 %
||T1||/||T2|| : 2.8912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.924557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279937 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.189014
Printed all double excitations greater than 0.065375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3299 %
Double Excitation Contribution : 8.6701 %
||T1||/||T2|| : 3.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.909677 |
| 2 1 | 2 2 | 7 | | -0.208560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.067347 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.098462 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.080658 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.112619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191133
Printed all double excitations greater than 0.058890
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1491432171 4.0583933823
2 0.5109920433 13.9048008184
3 0.5885161424 16.0143388649
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.210924470077430
@@ 2 2 -123.849075643858981
@@ 2 3 -123.771551544746572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5307 %
Double Excitation Contribution (+/-): 0.0579 % / 0.4115 %
||T1||/||T2|| : 14.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954889 |
| 2 1 | 2 3 | 12 | | -0.283005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019941 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027858 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019196 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.013918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1962 %
Double Excitation Contribution (+/-): 0.0814 % / 0.7225 %
||T1||/||T2|| : 11.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.274581 |
| 2 1 | 2 3 | 12 | | 0.955631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021950 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019627 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032921 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.019477 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034873 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033656 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9835 %
Double Excitation Contribution (+/-): 0.4939 % / 1.5226 %
||T1||/||T2|| : 6.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.946931 |
| 2 1 | 2 2 | 7 | | -0.267706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.028975 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035960 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.034974 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.031364 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.030984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2588670331 7.0441302962
2 0.5230589779 14.2331588110
3 0.6140345643 16.7087304486
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.101200654086810
@@ 3 2 -123.837008709298274
@@ 3 3 -123.746033122812293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2511 %
Double Excitation Contribution : 4.7489 %
||T1||/||T2|| : 4.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.955704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089021 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060566 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093020 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062041 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061504 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3154 %
Double Excitation Contribution : 10.6846 %
||T1||/||T2|| : 2.8912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.924557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279937 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.189014
Printed all double excitations greater than 0.065375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3299 %
Double Excitation Contribution : 8.6701 %
||T1||/||T2|| : 3.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.909677 |
| 3 1 | 2 2 | 7 | | -0.208560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.080658 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.098462 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.067347 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.112619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191133
Printed all double excitations greater than 0.058890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1491432171 4.0583933823
2 0.5109920433 13.9048008184
3 0.5885161424 16.0143388649
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.210924470077430
@@ 3 2 -123.849075643858981
@@ 3 3 -123.771551544746572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5307 %
Double Excitation Contribution (+/-): 0.0579 % / 0.4115 %
||T1||/||T2|| : 14.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954889 |
| 3 1 | 2 3 | 12 | | -0.283005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019941 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027858 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019196 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.013918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1962 %
Double Excitation Contribution (+/-): 0.0814 % / 0.7225 %
||T1||/||T2|| : 11.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.274581 |
| 3 1 | 2 3 | 12 | | 0.955631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021950 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019627 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019477 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032921 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034873 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033656 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9835 %
Double Excitation Contribution (+/-): 0.4939 % / 1.5226 %
||T1||/||T2|| : 6.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.946931 |
| 3 1 | 2 2 | 7 | | -0.267706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.034974 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.030984 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035960 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.031364 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.028975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.4653847616 12.6637635536
2 0.5051190684 13.7449890407
3 0.5259283710 14.3112389692
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.894682925549034
@@ 4 2 -123.854948618803746
@@ 4 3 -123.834139316191767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7842 %
Double Excitation Contribution : 69.2158 %
||T1||/||T2|| : 0.6669
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 | 12 | | 0.361727 |
| 3 2 | 1 1 | 7 | | 0.361727 |
| 4 1 | 1 3 | 5 | | 0.170683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.744360 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.234115 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.234115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.110967
Printed all double excitations greater than 0.166392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3925 %
Double Excitation Contribution : 5.6075 %
||T1||/||T2|| : 4.1028
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 | 12 | | 0.664976 |
| 3 2 | 1 1 | 7 | | -0.664976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.062681 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.062681 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.062681 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.062681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4900 %
Double Excitation Contribution : 36.5100 %
||T1||/||T2|| : 1.3187
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 | 12 | | 0.538621 |
| 3 2 | 1 1 | 7 | | 0.538621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.517400 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.159076 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.159361
Printed all double excitations greater than 0.120847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.4508984377 12.2695706281
2 0.4886462819 13.2967417204
3 0.5182966977 14.1035705759
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.909169249450272
@@ 4 2 -123.871421405224709
@@ 4 3 -123.841770989453792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3095 %
Double Excitation Contribution (+/-): 0.7032 % / 49.9873 %
||T1||/||T2|| : 0.9863
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 | 12 | | 0.480881 |
| 3 2 | 1 1 | 7 | | -0.480881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.632610 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.204094 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.204094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.140441
Printed all double excitations greater than 0.142395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2891 %
Double Excitation Contribution (+/-): 0.3959 % / 1.3151 %
||T1||/||T2|| : 7.5795
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 | 12 | | 0.675677 |
| 3 2 | 1 1 | 7 | | 0.675677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030178 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1696 %
Double Excitation Contribution (+/-): 0.4013 % / 8.4291 %
||T1||/||T2|| : 3.2132
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 | 12 | | 0.653243 |
| 3 2 | 1 1 | 7 | | -0.653243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.238049 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.075626 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.075626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.190966
Printed all double excitations greater than 0.059432
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3600676871566577
Iter. 1: Coupled cluster CC3 energy : -124.3662673325910504
Iter. 2: Coupled cluster CC3 energy : -124.3659778330457044
Iter. 3: Coupled cluster CC3 energy : -124.3663597502187201
Iter. 4: Coupled cluster CC3 energy : -124.3664195978084308
Iter. 5: Coupled cluster CC3 energy : -124.3664191915933941
Iter. 6: Coupled cluster CC3 energy : -124.3664187400995047
Iter. 7: Coupled cluster CC3 energy : -124.3664188820282845
Iter. 8: Coupled cluster CC3 energy : -124.3664188563743238
Iter. 9: Coupled cluster CC3 energy : -124.3664188636843875
CC3 energy converged to within 0.10D-07 is -124.366418863684
Final 2-norm of the CC vector function: 3.86520984D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3600676872
Total CC3 energy: -124.3664188637
+--------------------------------------------+
! 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: 1937
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= 0.525928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3862831382 10.5112988863
2 0.4435768239 12.0703393815
3 0.4998009298 13.6002751304
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.980135725524306
@@ 1 2 -123.922842039796237
@@ 1 3 -123.866617933845177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4608 %
Double Excitation Contribution : 5.5392 %
||T1||/||T2|| : 4.1295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.964489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061078 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134611 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059823 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056678 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052814 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056678 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194382
Printed all double excitations greater than 0.047071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7183 %
Double Excitation Contribution : 74.2817 %
||T1||/||T2|| : 0.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.212858 |
| 2 2 | 1 1 | 34 | | -0.314930 |
| 3 3 | 1 1 | 39 | | 0.314930 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.508448 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.309266 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.508448 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.309266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.101426
Printed all double excitations greater than 0.172374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3564 %
Double Excitation Contribution : 81.6436 %
||T1||/||T2|| : 0.4742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | -0.255391 |
| 1 1 | 3 3 | 25 | | -0.116016 |
| 2 2 | 1 1 | 34 | | 0.215616 |
| 3 3 | 1 1 | 39 | | 0.215616 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.525564 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332384 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.525564 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.332385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.085689
Printed all double excitations greater than 0.180714
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= 0.499801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386388 10.514164
2 0.443823 12.077049
3 0.500037 13.606698
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= 0.500037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386388 10.514142
2 0.443822 12.077003
3 0.500035 13.606656
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 -123.866383453565064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4680 %
Double Excitation Contribution : 5.5320 %
||T1||/||T2|| : 4.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.964521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061030 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134574 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059832 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056601 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052761 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056601 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194389
Printed all double excitations greater than 0.047040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7911 %
Double Excitation Contribution : 74.2089 %
||T1||/||T2|| : 0.5895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.212947 |
| 2 2 | 1 1 | 34 | | -0.315445 |
| 3 3 | 1 1 | 39 | | 0.315445 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.508138 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.309248 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.508138 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.309248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.101570
Printed all double excitations greater than 0.172289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4894 %
Double Excitation Contribution : 81.5106 %
||T1||/||T2|| : 0.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | -0.256190 |
| 1 1 | 3 3 | 25 | | -0.115992 |
| 2 2 | 1 1 | 34 | | 0.216624 |
| 3 3 | 1 1 | 39 | | 0.216624 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.525000 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332346 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.525000 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.332346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.085999
Printed all double excitations greater than 0.180566
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= 0.443822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386610 10.520194
2 0.444336 12.090993
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= 0.444336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386608 10.520149
2 0.444332 12.090895
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 -123.922086619996492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4873 %
Double Excitation Contribution : 5.5127 %
||T1||/||T2|| : 4.1401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.964603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060938 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134535 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059839 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056301 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052562 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056301 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194409
Printed all double excitations greater than 0.046958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0104 %
Double Excitation Contribution : 73.9896 %
||T1||/||T2|| : 0.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.212939 |
| 2 2 | 1 1 | 34 | | -0.317076 |
| 3 3 | 1 1 | 39 | | 0.317076 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.507255 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.308992 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.507255 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.308992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.102001
Printed all double excitations greater than 0.172034
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386824 10.526013
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386823 10.525995
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 -123.979595661549880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5051 %
Double Excitation Contribution : 5.4949 %
||T1||/||T2|| : 4.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.964680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060850 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134484 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059856 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056054 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052396 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056054 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046882
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.488648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471053624 9.4452173769
2 0.4706174184 12.8061513868
3 0.4895127685 13.3203200184
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.019313501310165
@@ 1 2 -123.895801445328189
@@ 1 3 -123.876906095217052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8972 %
Double Excitation Contribution (+/-): 0.1905 % / 0.9123 %
||T1||/||T2|| : 9.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045589 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032201 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026485 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024747 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026485 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024747 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022715 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8313 %
Double Excitation Contribution (+/-): 0.9705 % / 1.1982 %
||T1||/||T2|| : 6.7165
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 | 34 | | 0.658988 |
| 3 3 | 1 1 | 39 | | 0.658988 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031042 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031042 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6100 %
Double Excitation Contribution (+/-): 0.5247 % / 1.8652 %
||T1||/||T2|| : 6.3908
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 | 34 | | -0.672358 |
| 3 3 | 1 1 | 39 | | 0.672360 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.073232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030919
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= 0.489513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347103 9.445150
2 0.470620 12.806228
3 0.489516 13.320396
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 -123.876903312840270
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 : 98.8972 %
Double Excitation Contribution (+/-): 0.1905 % / 0.9123 %
||T1||/||T2|| : 9.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045589 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032201 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026485 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024747 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026485 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024747 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022715 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8313 %
Double Excitation Contribution (+/-): 0.9705 % / 1.1982 %
||T1||/||T2|| : 6.7165
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 | 34 | | 0.658988 |
| 3 3 | 1 1 | 39 | | 0.658988 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031042 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031042 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6100 %
Double Excitation Contribution (+/-): 0.5247 % / 1.8652 %
||T1||/||T2|| : 6.3908
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 | 34 | | -0.672358 |
| 3 3 | 1 1 | 39 | | 0.672360 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.073232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030919
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= 0.470620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347157 9.446615
2 0.470622 12.806264
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.895797290337498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8972 %
Double Excitation Contribution (+/-): 0.1905 % / 0.9123 %
||T1||/||T2|| : 9.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045589 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032201 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026484 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024746 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026484 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024746 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022714 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8353 %
Double Excitation Contribution (+/-): 0.9679 % / 1.1968 %
||T1||/||T2|| : 6.7228
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 | 34 | | 0.659008 |
| 3 3 | 1 1 | 39 | | 0.659008 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031019 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031019 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029426
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347619 9.459193
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347618 9.459161
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 -124.018801096284506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9076 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9044 %
||T1||/||T2|| : 9.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045536 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032187 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026212 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024563 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026212 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024563 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022535 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020903
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.614035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2557666666 6.9597650329
2 0.5204233664 14.1614401747
3 0.6069758175 16.5166521756
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.110652197086964
@@ 2 2 -123.845995497291852
@@ 2 3 -123.759443046204936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7121 %
Double Excitation Contribution : 5.2879 %
||T1||/||T2|| : 4.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096231 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063384 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062083 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052642 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061008 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8904 %
Double Excitation Contribution : 12.1096 %
||T1||/||T2|| : 2.6941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.917721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293547 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.091574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187500
Printed all double excitations greater than 0.069598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3769 %
Double Excitation Contribution : 17.6231 %
||T1||/||T2|| : 2.1620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.862123 |
| 2 1 | 2 2 | 7 | | -0.206503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092723 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127034 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104509 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.214228 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.111067 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.120544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.181523
Printed all double excitations greater than 0.083960
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= 0.606976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255784 6.960245
2 0.520435 14.161765
3 0.607007 16.517512
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 -123.759411462146005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7124 %
Double Excitation Contribution : 5.2876 %
||T1||/||T2|| : 4.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096228 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063379 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062083 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052631 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061009 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8908 %
Double Excitation Contribution : 12.1092 %
||T1||/||T2|| : 2.6941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.917723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293551 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.091578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187500
Printed all double excitations greater than 0.069597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3982 %
Double Excitation Contribution : 17.6018 %
||T1||/||T2|| : 2.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.862250 |
| 2 1 | 2 2 | 7 | | -0.206492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092594 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.126997 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104390 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.214085 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.110947 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.120480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.181547
Printed all double excitations greater than 0.083909
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= 0.520435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256009 6.966354
2 0.520590 14.165962
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= 0.520590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256008 6.966344
2 0.520589 14.165956
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 -123.845829553797941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9663 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 3 | 11 | | 0.954490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096001 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063308 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095667 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062078 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052230 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061009 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
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 : 14.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9437 %
Double Excitation Contribution : 12.0563 %
||T1||/||T2|| : 2.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.917948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293104 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.091419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187557
Printed all double excitations greater than 0.069444
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256601 6.982475
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256600 6.982445
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 -124.109818728238054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7813 %
Double Excitation Contribution : 5.2187 %
||T1||/||T2|| : 4.2617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.095385 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063147 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095535 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062065 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.051241 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060983 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045689
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.588516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1481352845 4.0309661429
2 0.5081328368 13.8269978525
3 0.5839734916 15.8907270476
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.218283579137193
@@ 2 2 -123.858286026859446
@@ 2 3 -123.782445372110857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4520 %
Double Excitation Contribution (+/-): 0.0694 % / 0.4786 %
||T1||/||T2|| : 13.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956203 |
| 2 1 | 2 3 | 12 | | -0.277574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017561 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9974 %
Double Excitation Contribution (+/-): 0.1113 % / 0.8913 %
||T1||/||T2|| : 9.9369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.266014 |
| 2 1 | 2 3 | 12 | | 0.957565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040756 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.025146 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037481 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033703 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9910 %
Double Excitation Contribution (+/-): 1.6400 % / 5.3690 %
||T1||/||T2|| : 3.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.921827 |
| 2 1 | 2 2 | 7 | | -0.264638 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.089828 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.102890 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.137599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052949
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= 0.583973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148141 4.031123
2 0.508139 13.827166
3 0.583994 15.891277
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 -123.782425154230197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4520 %
Double Excitation Contribution (+/-): 0.0694 % / 0.4786 %
||T1||/||T2|| : 13.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956200 |
| 2 1 | 2 3 | 12 | | -0.277584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017560 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9974 %
Double Excitation Contribution (+/-): 0.1113 % / 0.8913 %
||T1||/||T2|| : 9.9370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.266030 |
| 2 1 | 2 3 | 12 | | 0.957559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040756 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.025144 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037481 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033703 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9954 %
Double Excitation Contribution (+/-): 1.6386 % / 5.3660 %
||T1||/||T2|| : 3.6437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.921852 |
| 2 1 | 2 2 | 7 | | -0.264639 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.089795 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.102860 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.137567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052932
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= 0.508139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148261 4.034379
2 0.508301 13.831576
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= 0.508301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148261 4.034374
2 0.508301 13.831570
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 -123.858117997251455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4538 %
Double Excitation Contribution (+/-): 0.0691 % / 0.4772 %
||T1||/||T2|| : 13.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956156 |
| 2 1 | 2 3 | 12 | | -0.277759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022315 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028780 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020112 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017474 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0043 %
Double Excitation Contribution (+/-): 0.1100 % / 0.8857 %
||T1||/||T2|| : 9.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.266408 |
| 2 1 | 2 3 | 12 | | 0.957485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021858 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040516 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024972 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037437 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033695 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019957
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148745 4.047548
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148744 4.047536
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 -124.217674651004941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.0677 % / 0.4694 %
||T1||/||T2|| : 13.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.955985 |
| 2 1 | 2 3 | 12 | | -0.278452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022126 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028703 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020056 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016984 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014658
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.614035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2557666666 6.9597650329
2 0.5204233664 14.1614401747
3 0.6069758175 16.5166521756
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.110652197086964
@@ 3 2 -123.845995497291867
@@ 3 3 -123.759443046204950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7121 %
Double Excitation Contribution : 5.2879 %
||T1||/||T2|| : 4.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096231 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063384 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062083 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052642 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061008 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8904 %
Double Excitation Contribution : 12.1096 %
||T1||/||T2|| : 2.6941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.917721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293547 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.091574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187500
Printed all double excitations greater than 0.069598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3769 %
Double Excitation Contribution : 17.6231 %
||T1||/||T2|| : 2.1620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.862123 |
| 3 1 | 2 2 | 7 | | -0.206503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104509 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127034 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111067 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.092723 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.214228 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.120544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.181523
Printed all double excitations greater than 0.083960
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= 0.606976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255784 6.960245
2 0.520435 14.161765
3 0.607007 16.517512
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 -123.759411462146005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7124 %
Double Excitation Contribution : 5.2876 %
||T1||/||T2|| : 4.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096228 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063379 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062083 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052631 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061009 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8908 %
Double Excitation Contribution : 12.1092 %
||T1||/||T2|| : 2.6941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.917723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293551 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.091578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187500
Printed all double excitations greater than 0.069597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3982 %
Double Excitation Contribution : 17.6018 %
||T1||/||T2|| : 2.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.862250 |
| 3 1 | 2 2 | 7 | | -0.206492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104390 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.126997 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.110947 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.092594 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.214085 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.120480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.181547
Printed all double excitations greater than 0.083909
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= 0.520435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256009 6.966354
2 0.520590 14.165962
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= 0.520590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256008 6.966344
2 0.520589 14.165956
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 -123.845829553797969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9663 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 3 | 11 | | 0.954490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096001 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063308 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095667 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062078 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052230 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061009 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
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 : 14.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9437 %
Double Excitation Contribution : 12.0563 %
||T1||/||T2|| : 2.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.917948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293104 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.091419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187557
Printed all double excitations greater than 0.069444
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256601 6.982475
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256600 6.982445
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 -124.109818728238054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7813 %
Double Excitation Contribution : 5.2187 %
||T1||/||T2|| : 4.2617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.095385 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063147 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095535 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062065 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.051241 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060983 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045689
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.588516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1481352845 4.0309661429
2 0.5081328368 13.8269978525
3 0.5839734916 15.8907270476
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.218283579137207
@@ 3 2 -123.858286026859460
@@ 3 3 -123.782445372110857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4520 %
Double Excitation Contribution (+/-): 0.0694 % / 0.4786 %
||T1||/||T2|| : 13.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956203 |
| 3 1 | 2 3 | 12 | | -0.277574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017561 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9974 %
Double Excitation Contribution (+/-): 0.1113 % / 0.8913 %
||T1||/||T2|| : 9.9369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.266014 |
| 3 1 | 2 3 | 12 | | 0.957565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.025146 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040756 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037481 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033703 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9910 %
Double Excitation Contribution (+/-): 1.6400 % / 5.3690 %
||T1||/||T2|| : 3.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.921827 |
| 3 1 | 2 2 | 7 | | -0.264638 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.102890 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.089828 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.137599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052949
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= 0.583973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148141 4.031123
2 0.508139 13.827166
3 0.583994 15.891277
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 -123.782425154230197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4520 %
Double Excitation Contribution (+/-): 0.0694 % / 0.4786 %
||T1||/||T2|| : 13.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956200 |
| 3 1 | 2 3 | 12 | | -0.277584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017560 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9974 %
Double Excitation Contribution (+/-): 0.1113 % / 0.8913 %
||T1||/||T2|| : 9.9370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.266030 |
| 3 1 | 2 3 | 12 | | 0.957559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.025144 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040756 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037481 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033703 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9954 %
Double Excitation Contribution (+/-): 1.6386 % / 5.3660 %
||T1||/||T2|| : 3.6437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.921852 |
| 3 1 | 2 2 | 7 | | -0.264639 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.102860 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.089795 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.137567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052932
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= 0.508139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148261 4.034379
2 0.508301 13.831576
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= 0.508301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148261 4.034374
2 0.508301 13.831570
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 -123.858117997251469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4538 %
Double Excitation Contribution (+/-): 0.0691 % / 0.4772 %
||T1||/||T2|| : 13.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956156 |
| 3 1 | 2 3 | 12 | | -0.277759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022315 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028780 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020112 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017474 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0043 %
Double Excitation Contribution (+/-): 0.1100 % / 0.8857 %
||T1||/||T2|| : 9.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.266408 |
| 3 1 | 2 3 | 12 | | 0.957485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021858 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024972 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040516 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037437 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033695 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019957
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148745 4.047548
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148744 4.047536
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 -124.217674651004941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.0677 % / 0.4694 %
||T1||/||T2|| : 13.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.955985 |
| 3 1 | 2 3 | 12 | | -0.278452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022126 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028703 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020056 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016984 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014658
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.525928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4435773906 12.0703548026
2 0.5044622910 13.7271172211
3 0.5178573016 14.0916140002
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.922841473077824
@@ 4 2 -123.861956572637212
@@ 4 3 -123.848561562068312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9022 %
Double Excitation Contribution : 83.0978 %
||T1||/||T2|| : 0.4510
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 | 12 | | 0.255319 |
| 3 2 | 1 1 | 7 | | 0.255319 |
| 4 1 | 1 3 | 5 | | 0.172528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.824369 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250704 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.082225
Printed all double excitations greater than 0.182316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0957 %
Double Excitation Contribution : 7.9043 %
||T1||/||T2|| : 3.4134
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 | 12 | | 0.655736 |
| 3 2 | 1 1 | 7 | | -0.655736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.081996 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058452 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.081996 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.081996 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058452 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.081996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0264 %
Double Excitation Contribution : 22.9736 %
||T1||/||T2|| : 1.8311
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 | 12 | | 0.597513 |
| 3 2 | 1 1 | 7 | | 0.597513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.360748 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.105887 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.105887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.175529
Printed all double excitations greater than 0.095862
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= 0.517857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443655 12.072461
2 0.504475 13.727472
3 0.517879 14.092217
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 -123.848539407366388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9234 %
Double Excitation Contribution : 83.0766 %
||T1||/||T2|| : 0.4513
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 | 12 | | 0.255504 |
| 3 2 | 1 1 | 7 | | 0.255504 |
| 4 1 | 1 3 | 5 | | 0.172557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.824243 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250698 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.082276
Printed all double excitations greater than 0.182293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1036 %
Double Excitation Contribution : 7.8964 %
||T1||/||T2|| : 3.4153
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 | 12 | | 0.655765 |
| 3 2 | 1 1 | 7 | | -0.655765 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.081928 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058426 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.081928 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.081928 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058426 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.081928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.191941
Printed all double excitations greater than 0.056201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0103 %
Double Excitation Contribution : 22.9897 %
||T1||/||T2|| : 1.8302
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 | 12 | | 0.597450 |
| 3 2 | 1 1 | 7 | | 0.597450 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.361024 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.105988 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.105988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.175511
Printed all double excitations greater than 0.095895
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= 0.504475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443781 12.075908
2 0.504489 13.727841
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.861929983343757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9407 %
Double Excitation Contribution : 83.0593 %
||T1||/||T2|| : 0.4516
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 | 12 | | 0.255634 |
| 3 2 | 1 1 | 7 | | 0.255634 |
| 4 1 | 1 3 | 5 | | 0.172649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.824126 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250751 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.082318
Printed all double excitations greater than 0.182274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1187 %
Double Excitation Contribution : 7.8813 %
||T1||/||T2|| : 3.4188
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 | 12 | | 0.655822 |
| 3 2 | 1 1 | 7 | | -0.655822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.081795 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058339 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.081795 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.081795 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058339 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.081795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.191957
Printed all double excitations greater than 0.056147
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444338 12.091051
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444333 12.090918
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 -123.922085807582945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1217 %
Double Excitation Contribution : 82.8783 %
||T1||/||T2|| : 0.4545
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 | 12 | | 0.257256 |
| 3 2 | 1 1 | 7 | | 0.257256 |
| 4 1 | 1 3 | 5 | | 0.172759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.823091 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250688 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.082757
Printed all double excitations greater than 0.182075
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.518297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4244965243 11.5511380173
2 0.4894920449 13.3197561018
3 0.5121285344 13.9357263138
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.941922339430491
@@ 4 2 -123.876926818772276
@@ 4 3 -123.854290329307361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0761 %
Double Excitation Contribution (+/-): 1.1996 % / 70.7243 %
||T1||/||T2|| : 0.6248
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 | 12 | | 0.362806 |
| 3 2 | 1 1 | 7 | | -0.362806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.756381 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237762 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.105974
Printed all double excitations greater than 0.169616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6003 %
Double Excitation Contribution (+/-): 0.5264 % / 1.8733 %
||T1||/||T2|| : 6.3774
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 | 12 | | 0.672315 |
| 3 2 | 1 1 | 7 | | 0.672315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040061 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033450 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033450 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4823 %
Double Excitation Contribution (+/-): 0.5495 % / 4.9682 %
||T1||/||T2|| : 4.1381
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 | 12 | | 0.663963 |
| 3 2 | 1 1 | 7 | | -0.663963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.148399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194404
Printed all double excitations greater than 0.046979
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= 0.512129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424562 11.552931
2 0.489472 13.319209
3 0.512142 13.936083
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.854277228360189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1097 %
Double Excitation Contribution (+/-): 1.1992 % / 70.6911 %
||T1||/||T2|| : 0.6253
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 | 12 | | 0.363023 |
| 3 2 | 1 1 | 7 | | -0.363023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.756200 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237705 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.106037
Printed all double excitations greater than 0.169576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6003 %
Double Excitation Contribution (+/-): 0.5264 % / 1.8733 %
||T1||/||T2|| : 6.3774
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 | 12 | | 0.672315 |
| 3 2 | 1 1 | 7 | | 0.672315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040061 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033450 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033450 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4803 %
Double Excitation Contribution (+/-): 0.5491 % / 4.9705 %
||T1||/||T2|| : 4.1373
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 | 12 | | 0.663958 |
| 3 2 | 1 1 | 7 | | -0.663958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.148502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046988
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= 0.489472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424796 11.559276
2 0.489506 13.320149
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 -123.876912384823001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1780 %
Double Excitation Contribution (+/-): 1.1933 % / 70.6287 %
||T1||/||T2|| : 0.6264
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 | 12 | | 0.363464 |
| 3 2 | 1 1 | 7 | | -0.363464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.755835 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237729 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.106166
Printed all double excitations greater than 0.169496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6092 %
Double Excitation Contribution (+/-): 0.5248 % / 1.8660 %
||T1||/||T2|| : 6.3896
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 | 12 | | 0.672352 |
| 3 2 | 1 1 | 7 | | 0.672352 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.039918 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033316 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033316 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.039918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030924
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425469 11.577595
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425464 11.577467
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 -123.940954755132807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5131 %
Double Excitation Contribution (+/-): 1.1803 % / 70.3066 %
||T1||/||T2|| : 0.6316
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 | 12 | | 0.365608 |
| 3 2 | 1 1 | 7 | | -0.365608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.754063 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237362 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.106795
Printed all double excitations greater than 0.169100
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0952848802
Total MP2 energy: -124.3449401727
Total CC2 energy: -124.3489178913
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3905703 | 10.62796 | 85720.279 | 97.61 |
| ^1A1 | 2 | 0.5028060 | 13.68205 | 110353.162 | 95.73 |
| ^1A1 | 3 | 0.5600659 | 15.24017 | 122920.265 | 94.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3477410 | 9.46252 | 76320.338 | 99.51 |
| ^3A1 | 2 | 0.4680944 | 12.73750 | 102734.845 | 98.65 |
| ^3A1 | 3 | 0.4864457 | 13.23686 | 106762.489 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2588828 | 7.04456 | 56818.200 | 97.61 |
| ^1B1 | 2 | 0.5336757 | 14.52206 | 117128.285 | 97.30 |
| ^1B1 | 3 | 0.6060887 | 16.49251 | 133021.098 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1417310 | 3.85670 | 31106.355 | 99.74 |
| ^3B1 | 2 | 0.5061992 | 13.77438 | 111097.881 | 99.71 |
| ^3B1 | 3 | 0.5807494 | 15.80300 | 127459.765 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2588828 | 7.04456 | 56818.200 | 97.61 |
| ^1B2 | 2 | 0.5336757 | 14.52206 | 117128.285 | 97.30 |
| ^1B2 | 3 | 0.6060887 | 16.49251 | 133021.098 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1417310 | 3.85670 | 31106.355 | 99.74 |
| ^3B2 | 2 | 0.5061992 | 13.77438 | 111097.881 | 99.71 |
| ^3B2 | 3 | 0.5807494 | 15.80300 | 127459.765 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5018059 | 13.65483 | 110133.659 | 95.09 |
| ^1A2 | 2 | 0.5028067 | 13.68207 | 110353.318 | 94.46 |
| ^1A2 | 3 | 0.8435900 | 22.95525 | 185146.612 | 93.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4864435 | 13.23680 | 106762.014 | 98.48 |
| ^3A2 | 2 | 0.5001723 | 13.61038 | 109775.127 | 98.25 |
| ^3A2 | 3 | 0.8423960 | 22.92276 | 184884.540 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9583475588
2 ^1A1 -123.8461118866
3 ^1A1 -123.7888519490
1 ^3A1 -124.0011768429
2 ^3A1 -123.8808234902
3 ^3A1 -123.8624721930
1 ^1B1 -124.0900351233
2 ^1B1 -123.8152421519
3 ^1B1 -123.7428291688
1 ^3B1 -124.2071869083
2 ^3B1 -123.8427186964
3 ^3B1 -123.7681684649
1 ^1B2 -124.0900351233
2 ^1B2 -123.8152421519
3 ^1B2 -123.7428291688
1 ^3B2 -124.2071869083
2 ^3B2 -123.8427186964
3 ^3B2 -123.7681684649
1 ^1A2 -123.8471120132
2 ^1A2 -123.8461111748
3 ^1A2 -123.5053278482
1 ^3A2 -123.8624743576
2 ^3A2 -123.8487456059
3 ^3A2 -123.5065219358
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3489178913
Total CCSD energy: -124.3600676872
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3928051 | 10.68877 | 86210.743 | 95.33 |
| ^1A1 | 2 | 0.4653849 | 12.66377 | 102140.183 | 42.79 |
| ^1A1 | 3 | 0.5259285 | 14.31124 | 115427.958 | 73.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3533615 | 9.61546 | 77553.891 | 99.09 |
| ^3A1 | 2 | 0.4686462 | 12.75251 | 102855.954 | 98.41 |
| ^3A1 | 3 | 0.4886481 | 13.29679 | 107245.868 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2588670 | 7.04413 | 56814.746 | 95.25 |
| ^1B1 | 2 | 0.5230590 | 14.23316 | 114798.175 | 89.32 |
| ^1B1 | 3 | 0.6140346 | 16.70873 | 134765.008 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1491432 | 4.05839 | 32733.152 | 99.53 |
| ^3B1 | 2 | 0.5109920 | 13.90480 | 112149.789 | 99.20 |
| ^3B1 | 3 | 0.5885161 | 16.01434 | 129164.362 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2588670 | 7.04413 | 56814.746 | 95.25 |
| ^1B2 | 2 | 0.5230590 | 14.23316 | 114798.175 | 89.32 |
| ^1B2 | 3 | 0.6140346 | 16.70873 | 134765.008 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1491432 | 4.05839 | 32733.152 | 99.53 |
| ^3B2 | 2 | 0.5109920 | 13.90480 | 112149.789 | 99.20 |
| ^3B2 | 3 | 0.5885161 | 16.01434 | 129164.362 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4653848 | 12.66376 | 102140.148 | 30.78 |
| ^1A2 | 2 | 0.5051191 | 13.74499 | 110860.820 | 94.39 |
| ^1A2 | 3 | 0.5259284 | 14.31124 | 115427.934 | 63.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4508984 | 12.26957 | 98960.767 | 49.31 |
| ^3A2 | 2 | 0.4886463 | 13.29674 | 107245.462 | 98.29 |
| ^3A2 | 3 | 0.5182967 | 14.10357 | 113752.976 | 91.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9672626358
2 ^1A1 -123.8946827650
3 ^1A1 -123.8341392076
1 ^3A1 -124.0067061557
2 ^3A1 -123.8914214745
3 ^3A1 -123.8714195545
1 ^1B1 -124.1012006541
2 ^1B1 -123.8370087093
3 ^1B1 -123.7460331228
1 ^3B1 -124.2109244701
2 ^3B1 -123.8490756439
3 ^3B1 -123.7715515447
1 ^1B2 -124.1012006541
2 ^1B2 -123.8370087093
3 ^1B2 -123.7460331228
1 ^3B2 -124.2109244701
2 ^3B2 -123.8490756439
3 ^3B2 -123.7715515447
1 ^1A2 -123.8946829255
2 ^1A2 -123.8549486188
3 ^1A2 -123.8341393162
1 ^3A2 -123.9091692495
2 ^3A2 -123.8714214052
3 ^3A2 -123.8417709895
Total SCF energy: -124.0952848802
Total RSTAR energy: -124.3600676872
Total CC3 energy: -124.3664188637
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3868232 | 10.52599 | 84897.879 | 94.51 |
| ^1A1 | 2 | 0.4443322 | 12.09090 | 97519.654 | 26.01 |
| ^1A1 | 3 | 0.5000354 | 13.60666 | 109745.086 | 18.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3476178 | 9.45916 | 76293.281 | 98.91 |
| ^3A1 | 2 | 0.4706216 | 12.80626 | 103289.495 | 97.84 |
| ^3A1 | 3 | 0.4895156 | 13.32040 | 107436.244 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2566001 | 6.98244 | 56317.220 | 94.78 |
| ^1B1 | 2 | 0.5205893 | 14.16596 | 114256.146 | 87.94 |
| ^1B1 | 3 | 0.6070074 | 16.51751 | 133222.724 | 82.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1487442 | 4.04754 | 32645.581 | 99.46 |
| ^3B1 | 2 | 0.5083009 | 13.83157 | 111559.144 | 99.00 |
| ^3B1 | 3 | 0.5839937 | 15.89128 | 128171.803 | 93.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2566001 | 6.98244 | 56317.220 | 94.78 |
| ^1B2 | 2 | 0.5205893 | 14.16596 | 114256.146 | 87.94 |
| ^1B2 | 3 | 0.6070074 | 16.51751 | 133222.724 | 82.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1487442 | 4.04754 | 32645.581 | 99.46 |
| ^3B2 | 2 | 0.5083009 | 13.83157 | 111559.144 | 99.00 |
| ^3B2 | 3 | 0.5839937 | 15.89128 | 128171.803 | 93.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4443331 | 12.09092 | 97519.833 | 17.12 |
| ^1A2 | 2 | 0.5044889 | 13.72784 | 110722.510 | 92.12 |
| ^1A2 | 3 | 0.5178795 | 14.09222 | 113661.402 | 77.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4254641 | 11.57747 | 93378.578 | 28.51 |
| ^3A2 | 2 | 0.4895065 | 13.32015 | 107434.253 | 97.61 |
| ^3A2 | 3 | 0.5121416 | 13.93608 | 112402.096 | 94.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9795956615
2 ^1A1 -123.9220866200
3 ^1A1 -123.8663834536
1 ^3A1 -124.0188010963
2 ^3A1 -123.8957972903
3 ^3A1 -123.8769033128
1 ^1B1 -124.1098187282
2 ^1B1 -123.8458295538
3 ^1B1 -123.7594114621
1 ^3B1 -124.2176746510
2 ^3B1 -123.8581179973
3 ^3B1 -123.7824251542
1 ^1B2 -124.1098187282
2 ^1B2 -123.8458295538
3 ^1B2 -123.7594114621
1 ^3B2 -124.2176746510
2 ^3B2 -123.8581179973
3 ^3B2 -123.7824251542
1 ^1A2 -123.9220858076
2 ^1A2 -123.8619299833
3 ^1A2 -123.8485394074
1 ^3A2 -123.9409547551
2 ^3A2 -123.8769123848
3 ^3A2 -123.8542772284
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 824.403 118.749
Date and time (Linux) : Wed Oct 9 15:39:56 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 45 seconds
Total wall time used in DALTON: 1 minute 59 seconds
Date and time (Linux) : Wed Oct 9 15:39:56 2019
Host name : nazare065.cluster
Reference in New Issue Copy Permalink